REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1osn_1_B DATA FIRST_RESID 10 DATA SEQUENCE MGVLRIYLDG AYGIGKTTAA EEFLHHFAIT PNRILLIGEP LSYWRNLAGE DATA SEQUENCE DAICGIYGTQ TRRLNGDVSP EDAQRLTAHF QSLFCSPHAI MHAKISALMD DATA SEQUENCE TSTXXXXXXX XEPYKIMLSD RHPIASTICF PLSRYLVGDM SPAALPGLLF DATA SEQUENCE TLPAEPPGTN LVVCTVSLPS HLSRVSXXXX XXETVNLPFV MVLRNVYIML DATA SEQUENCE INTIIFLKTN NWHAGWNTLS FCNDVFKQKL QKSECIKLRE VPGIEDTLFA DATA SEQUENCE VLKLPELCGE FGNILPLWAW GMETLSNCLR SMSPFVLSLE QTPQHAAQEL DATA SEQUENCE KTLLPQMTPA NMSSGAWNIL KELVNAVQD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 10 M HA 0.000 nan 4.480 nan 0.000 0.227 10 M C 0.000 176.301 176.300 0.002 0.000 1.140 10 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 10 M CB 0.000 32.562 32.600 -0.063 0.000 1.302 11 G N 1.293 110.101 108.800 0.012 0.000 2.368 11 G HA2 0.644 4.604 3.960 0.000 0.000 0.320 11 G HA3 0.644 4.604 3.960 0.000 0.000 0.320 11 G C -0.360 174.565 174.900 0.041 0.000 1.158 11 G CA -0.535 44.592 45.100 0.045 0.000 0.912 11 G HN 1.121 nan 8.290 nan 0.000 0.456 12 V N 0.778 120.712 119.914 0.033 0.000 3.302 12 V HA 0.806 4.926 4.120 0.000 0.000 0.316 12 V C -0.520 175.570 176.094 -0.007 0.000 1.111 12 V CA -1.282 61.033 62.300 0.025 0.000 1.029 12 V CB 1.840 33.742 31.823 0.132 0.000 1.170 12 V HN 0.452 nan 8.190 nan 0.000 0.452 13 L N 1.930 123.148 121.223 -0.009 0.000 2.442 13 L HA 0.532 4.873 4.340 0.000 0.000 0.261 13 L C 0.160 177.027 176.870 -0.004 0.000 1.000 13 L CA -0.244 54.550 54.840 -0.076 0.000 0.882 13 L CB 0.951 42.870 42.059 -0.233 0.000 1.207 13 L HN 0.682 nan 8.230 nan 0.000 0.443 14 R N 5.051 125.559 120.500 0.013 0.000 2.288 14 R HA 0.472 4.812 4.340 0.000 0.000 0.330 14 R C -0.837 175.413 176.300 -0.083 0.000 1.069 14 R CA 0.077 56.150 56.100 -0.044 0.000 0.941 14 R CB 0.434 30.761 30.300 0.045 0.000 0.998 14 R HN 0.498 nan 8.270 nan 0.000 0.452 15 I N 4.286 124.736 120.570 -0.200 0.000 2.439 15 I HA 0.220 4.391 4.170 0.000 0.000 0.285 15 I C -0.914 175.083 176.117 -0.199 0.000 1.021 15 I CA -0.889 60.350 61.300 -0.102 0.000 1.091 15 I CB 1.221 39.201 38.000 -0.033 0.000 1.242 15 I HN 0.409 nan 8.210 nan 0.000 0.439 16 Y N 6.149 126.544 120.300 0.159 0.000 2.335 16 Y HA 0.440 4.990 4.550 0.000 0.000 0.339 16 Y C -0.252 175.721 175.900 0.121 0.000 0.987 16 Y CA -0.755 57.448 58.100 0.171 0.000 1.140 16 Y CB 1.477 40.098 38.460 0.268 0.000 1.173 16 Y HN 0.387 nan 8.280 nan 0.000 0.486 17 L N 4.959 126.315 121.223 0.222 0.000 2.262 17 L HA 0.408 4.748 4.340 0.000 0.000 0.288 17 L C -0.464 176.473 176.870 0.111 0.000 1.035 17 L CA 0.141 55.053 54.840 0.120 0.000 0.820 17 L CB 0.002 42.098 42.059 0.063 0.000 1.204 17 L HN 0.702 nan 8.230 nan 0.000 0.424 18 D N 2.105 122.530 120.400 0.041 0.000 2.723 18 D HA 0.844 5.484 4.640 0.000 0.000 0.247 18 D C -0.174 175.942 176.300 -0.307 0.000 1.134 18 D CA 0.399 54.367 54.000 -0.054 0.000 1.099 18 D CB 2.397 43.204 40.800 0.012 0.000 1.287 18 D HN 0.638 nan 8.370 nan 0.000 0.634 19 G N -0.646 107.683 108.800 -0.785 0.000 2.316 19 G HA2 0.377 4.337 3.960 0.000 0.000 0.349 19 G HA3 0.377 4.337 3.960 0.000 0.000 0.349 19 G C -0.672 173.904 174.900 -0.541 0.000 1.274 19 G CA -0.039 44.470 45.100 -0.985 0.000 1.018 19 G HN 0.640 nan 8.290 nan 0.000 0.486 20 A N -0.778 121.883 122.820 -0.266 0.000 2.325 20 A HA 0.707 5.027 4.320 0.000 0.000 0.260 20 A C 0.203 177.826 177.584 0.064 0.000 1.133 20 A CA 0.925 52.932 52.037 -0.051 0.000 0.801 20 A CB -0.054 18.867 19.000 -0.132 0.000 1.092 20 A HN 2.137 nan 8.150 nan 0.000 0.504 21 Y N -3.203 117.188 120.300 0.151 0.000 2.453 21 Y HA 0.564 5.114 4.550 0.000 0.000 0.326 21 Y C 1.066 177.040 175.900 0.123 0.000 1.186 21 Y CA -0.962 57.251 58.100 0.189 0.000 1.200 21 Y CB 0.709 39.368 38.460 0.333 0.000 1.247 21 Y HN 1.612 nan 8.280 nan 0.000 0.482 22 G N 1.915 110.925 108.800 0.350 0.000 2.257 22 G HA2 -0.396 3.564 3.960 0.000 0.000 0.267 22 G HA3 -0.396 3.564 3.960 0.000 0.000 0.267 22 G C 0.893 175.809 174.900 0.028 0.000 0.984 22 G CA 0.792 46.023 45.100 0.218 0.000 0.626 22 G HN 1.254 nan 8.290 nan 0.000 0.540 23 I N -1.846 118.654 120.570 -0.117 0.000 2.423 23 I HA 0.320 4.490 4.170 0.000 0.000 0.254 23 I C 1.935 177.998 176.117 -0.090 0.000 1.151 23 I CA 1.508 62.677 61.300 -0.220 0.000 1.421 23 I CB -0.411 37.396 38.000 -0.321 0.000 1.079 23 I HN 1.440 nan 8.210 nan 0.000 0.431 24 G N 1.952 110.735 108.800 -0.028 0.000 2.141 24 G HA2 -0.220 3.740 3.960 0.000 0.000 0.164 24 G HA3 -0.220 3.740 3.960 0.000 0.000 0.164 24 G C 0.547 175.440 174.900 -0.011 0.000 1.009 24 G CA 0.168 45.261 45.100 -0.011 0.000 0.677 24 G HN 0.645 nan 8.290 nan 0.000 0.508 25 K N -0.459 119.939 120.400 -0.004 0.000 2.555 25 K HA 0.221 4.541 4.320 0.000 0.000 0.193 25 K C 1.636 178.252 176.600 0.026 0.000 1.032 25 K CA 1.281 57.568 56.287 -0.000 0.000 1.004 25 K CB 0.071 32.570 32.500 -0.003 0.000 0.804 25 K HN 0.220 nan 8.250 nan 0.000 0.496 26 T N 0.465 115.040 114.554 0.035 0.000 3.071 26 T HA -0.021 4.329 4.350 0.000 0.000 0.239 26 T C 1.604 176.313 174.700 0.015 0.000 0.997 26 T CA 0.879 63.004 62.100 0.042 0.000 1.134 26 T CB 0.099 69.003 68.868 0.060 0.000 0.928 26 T HN 0.268 nan 8.240 nan 0.000 0.453 27 T N 1.827 116.381 114.554 -0.001 0.000 3.072 27 T HA 0.208 4.559 4.350 0.000 0.000 0.266 27 T C 1.910 176.582 174.700 -0.047 0.000 1.127 27 T CA 0.796 62.877 62.100 -0.032 0.000 1.107 27 T CB -0.136 68.713 68.868 -0.033 0.000 0.910 27 T HN 0.336 nan 8.240 nan 0.000 0.513 28 A N 0.433 123.239 122.820 -0.024 0.000 2.252 28 A HA 0.731 5.051 4.320 0.000 0.000 0.213 28 A C 2.268 179.857 177.584 0.008 0.000 1.188 28 A CA 0.535 52.559 52.037 -0.021 0.000 0.863 28 A CB -0.219 18.767 19.000 -0.023 0.000 0.893 28 A HN 0.442 nan 8.150 nan 0.000 0.495 29 A N -0.218 122.616 122.820 0.023 0.000 2.147 29 A HA 0.148 4.468 4.320 0.000 0.000 0.211 29 A C 1.709 179.364 177.584 0.118 0.000 1.160 29 A CA 0.973 53.051 52.037 0.069 0.000 0.781 29 A CB -0.100 18.936 19.000 0.059 0.000 0.842 29 A HN 0.503 nan 8.150 nan 0.000 0.475 30 E N -0.475 119.749 120.200 0.041 0.000 2.102 30 E HA -0.083 4.267 4.350 0.000 0.000 0.190 30 E C 1.527 178.076 176.600 -0.084 0.000 0.971 30 E CA 0.387 56.789 56.400 0.003 0.000 0.821 30 E CB -0.076 29.581 29.700 -0.073 0.000 0.777 30 E HN 0.359 nan 8.360 nan 0.000 0.460 31 E N 0.304 120.413 120.200 -0.151 0.000 2.463 31 E HA -0.161 4.189 4.350 0.000 0.000 0.201 31 E C 1.240 177.741 176.600 -0.164 0.000 1.045 31 E CA 0.520 56.773 56.400 -0.245 0.000 0.872 31 E CB -0.031 29.538 29.700 -0.218 0.000 0.797 31 E HN 0.185 nan 8.360 nan 0.000 0.538 32 F N -0.292 119.559 119.950 -0.164 0.000 2.619 32 F HA 0.011 4.538 4.527 0.000 0.000 0.293 32 F C 1.773 177.527 175.800 -0.076 0.000 1.119 32 F CA 0.174 58.085 58.000 -0.148 0.000 1.445 32 F CB 0.108 39.100 39.000 -0.013 0.000 1.119 32 F HN 0.030 nan 8.300 nan 0.000 0.573 33 L N -0.187 121.043 121.223 0.012 0.000 2.162 33 L HA -0.015 4.325 4.340 0.000 0.000 0.205 33 L C 2.079 178.974 176.870 0.041 0.000 1.086 33 L CA 1.919 56.776 54.840 0.030 0.000 0.778 33 L CB -1.126 41.034 42.059 0.169 0.000 0.928 33 L HN 0.022 nan 8.230 nan 0.000 0.446 34 H N -1.635 117.358 119.070 -0.128 0.000 2.457 34 H HA -0.056 4.500 4.556 0.000 0.000 0.294 34 H C 1.878 177.178 175.328 -0.048 0.000 1.064 34 H CA 1.872 57.868 56.048 -0.087 0.000 1.330 34 H CB -0.160 29.543 29.762 -0.098 0.000 1.395 34 H HN 0.551 nan 8.280 nan 0.000 0.541 35 H N -1.940 116.982 119.070 -0.247 0.000 2.486 35 H HA 0.093 4.649 4.556 0.000 0.000 0.287 35 H C 0.671 175.810 175.328 -0.315 0.000 1.010 35 H CA 0.374 56.176 56.048 -0.410 0.000 1.324 35 H CB 0.401 29.705 29.762 -0.764 0.000 1.446 35 H HN 0.303 nan 8.280 nan 0.000 0.537 36 F N -0.805 119.086 119.950 -0.098 0.000 2.682 36 F HA 0.321 4.848 4.527 0.000 0.000 0.308 36 F C 1.473 177.201 175.800 -0.121 0.000 1.093 36 F CA -0.400 57.498 58.000 -0.170 0.000 1.244 36 F CB 0.915 39.700 39.000 -0.358 0.000 1.052 36 F HN 0.026 nan 8.300 nan 0.000 0.573 37 A N 0.654 123.505 122.820 0.051 0.000 2.579 37 A HA 0.273 4.593 4.320 0.000 0.000 0.273 37 A C 1.615 179.217 177.584 0.030 0.000 1.363 37 A CA -0.092 51.968 52.037 0.038 0.000 0.953 37 A CB -1.110 17.898 19.000 0.014 0.000 1.034 37 A HN 0.461 nan 8.150 nan 0.000 0.536 38 I N -0.328 120.268 120.570 0.045 0.000 2.194 38 I HA -0.151 4.019 4.170 0.000 0.000 0.246 38 I C 1.703 177.830 176.117 0.017 0.000 1.093 38 I CA 1.630 62.946 61.300 0.027 0.000 1.355 38 I CB -0.169 37.850 38.000 0.033 0.000 1.046 38 I HN 0.434 nan 8.210 nan 0.000 0.413 39 T N 0.797 115.365 114.554 0.022 0.000 2.832 39 T HA 0.267 4.617 4.350 0.000 0.000 0.313 39 T C -1.588 173.134 174.700 0.038 0.000 1.035 39 T CA -2.034 60.078 62.100 0.019 0.000 0.950 39 T CB 1.175 70.047 68.868 0.006 0.000 0.984 39 T HN -0.140 nan 8.240 nan 0.000 0.486 40 P HA -0.181 nan 4.420 nan 0.000 0.218 40 P C 0.976 178.342 177.300 0.110 0.000 1.165 40 P CA 1.439 64.573 63.100 0.057 0.000 0.922 40 P CB 0.034 31.760 31.700 0.042 0.000 0.794 41 N N -1.291 117.482 118.700 0.121 0.000 2.413 41 N HA -0.009 4.731 4.740 0.000 0.000 0.207 41 N C 1.427 177.043 175.510 0.177 0.000 1.206 41 N CA -0.133 53.045 53.050 0.212 0.000 0.832 41 N CB -0.079 38.515 38.487 0.179 0.000 1.037 41 N HN 0.041 nan 8.380 nan 0.000 0.467 42 R N 0.352 120.933 120.500 0.134 0.000 2.308 42 R HA 0.279 4.619 4.340 0.000 0.000 0.202 42 R C -0.080 176.320 176.300 0.167 0.000 0.898 42 R CA 0.224 56.362 56.100 0.063 0.000 1.046 42 R CB 0.664 30.980 30.300 0.027 0.000 1.026 42 R HN 0.182 nan 8.270 nan 0.000 0.512 43 I N 0.925 121.669 120.570 0.289 0.000 2.692 43 I HA 0.282 4.452 4.170 0.000 0.000 0.293 43 I C -2.166 174.139 176.117 0.314 0.000 1.200 43 I CA -1.198 60.297 61.300 0.326 0.000 1.036 43 I CB 2.185 40.303 38.000 0.197 0.000 1.258 43 I HN -0.093 nan 8.210 nan 0.000 0.421 44 L N 8.033 129.428 121.223 0.287 0.000 2.376 44 L HA 0.636 4.976 4.340 0.000 0.000 0.275 44 L C -1.929 174.972 176.870 0.051 0.000 0.987 44 L CA -0.416 54.462 54.840 0.063 0.000 0.828 44 L CB 1.638 43.555 42.059 -0.236 0.000 1.249 44 L HN 0.607 nan 8.230 nan 0.000 0.409 45 L N 6.098 127.343 121.223 0.036 0.000 2.325 45 L HA 0.670 5.011 4.340 0.000 0.000 0.278 45 L C -1.034 175.842 176.870 0.009 0.000 1.023 45 L CA -0.099 54.769 54.840 0.047 0.000 0.811 45 L CB 1.467 43.572 42.059 0.076 0.000 1.249 45 L HN 0.599 nan 8.230 nan 0.000 0.431 46 I N 4.751 125.332 120.570 0.019 0.000 2.448 46 I HA 0.427 4.597 4.170 0.000 0.000 0.281 46 I C 0.476 176.605 176.117 0.019 0.000 1.027 46 I CA -0.531 60.770 61.300 0.002 0.000 1.111 46 I CB 1.535 39.542 38.000 0.012 0.000 1.236 46 I HN 0.755 nan 8.210 nan 0.000 0.452 47 G N 4.355 113.147 108.800 -0.013 0.000 2.504 47 G HA2 0.331 4.291 3.960 0.000 0.000 0.288 47 G HA3 0.331 4.291 3.960 0.000 0.000 0.288 47 G C -0.277 174.567 174.900 -0.094 0.000 1.182 47 G CA -0.438 44.653 45.100 -0.016 0.000 0.894 47 G HN 0.606 nan 8.290 nan 0.000 0.521 48 E N 1.093 121.244 120.200 -0.082 0.000 2.502 48 E HA 0.010 4.360 4.350 0.000 0.000 0.261 48 E C -1.702 174.602 176.600 -0.494 0.000 0.974 48 E CA -0.680 55.565 56.400 -0.258 0.000 0.936 48 E CB 1.023 30.664 29.700 -0.098 0.000 0.926 48 E HN 0.248 nan 8.360 nan 0.000 0.459 49 P HA 0.034 nan 4.420 nan 0.000 0.220 49 P C 0.571 177.385 177.300 -0.809 0.000 1.806 49 P CA 0.140 62.834 63.100 -0.677 0.000 0.976 49 P CB -0.081 31.234 31.700 -0.642 0.000 1.952 50 L N 0.618 121.503 121.223 -0.563 0.000 2.043 50 L HA -0.248 4.092 4.340 0.000 0.000 0.212 50 L C 2.630 179.449 176.870 -0.085 0.000 1.075 50 L CA 2.224 56.928 54.840 -0.226 0.000 0.752 50 L CB -1.592 40.451 42.059 -0.026 0.000 0.891 50 L HN 0.226 nan 8.230 nan 0.000 0.432 51 S N -0.887 114.755 115.700 -0.097 0.000 2.407 51 S HA -0.253 4.217 4.470 0.000 0.000 0.235 51 S C 1.761 176.276 174.600 -0.142 0.000 1.036 51 S CA 1.513 59.650 58.200 -0.105 0.000 1.013 51 S CB -0.726 62.390 63.200 -0.139 0.000 0.820 51 S HN 0.438 nan 8.310 nan 0.000 0.476 52 Y N -0.431 119.775 120.300 -0.156 0.000 2.436 52 Y HA 0.203 4.753 4.550 0.000 0.000 0.288 52 Y C 2.191 178.119 175.900 0.047 0.000 1.112 52 Y CA -0.112 57.941 58.100 -0.079 0.000 1.220 52 Y CB -0.392 38.000 38.460 -0.113 0.000 1.073 52 Y HN 0.208 nan 8.280 nan 0.000 0.552 53 W N 0.598 121.941 121.300 0.072 0.000 2.388 53 W HA -0.050 4.610 4.660 0.000 0.000 0.294 53 W C 1.805 178.269 176.519 -0.091 0.000 1.212 53 W CA 0.891 58.188 57.345 -0.080 0.000 1.271 53 W CB -0.927 28.511 29.460 -0.037 0.000 1.126 53 W HN -0.013 nan 8.180 nan 0.000 0.535 54 R N 0.191 120.806 120.500 0.192 0.000 2.319 54 R HA -0.050 4.290 4.340 0.000 0.000 0.204 54 R C 0.158 176.481 176.300 0.037 0.000 0.954 54 R CA 0.519 56.675 56.100 0.094 0.000 1.066 54 R CB -0.486 29.861 30.300 0.078 0.000 0.991 54 R HN 0.011 nan 8.270 nan 0.000 0.486 55 N N 0.082 118.800 118.700 0.030 0.000 2.657 55 N HA 0.020 4.760 4.740 0.000 0.000 0.234 55 N C -1.570 173.945 175.510 0.008 0.000 1.433 55 N CA -0.154 52.894 53.050 -0.004 0.000 1.078 55 N CB 0.288 38.742 38.487 -0.055 0.000 1.508 55 N HN 0.009 nan 8.380 nan 0.000 0.547 56 L N 1.751 123.003 121.223 0.048 0.000 2.363 56 L HA 0.545 4.886 4.340 0.000 0.000 0.286 56 L C 0.757 177.654 176.870 0.045 0.000 1.106 56 L CA 0.280 55.164 54.840 0.074 0.000 0.859 56 L CB 0.066 42.167 42.059 0.071 0.000 1.223 56 L HN 0.534 nan 8.230 nan 0.000 0.446 57 A N 3.361 126.206 122.820 0.042 0.000 2.783 57 A HA -0.144 4.176 4.320 0.000 0.000 0.292 57 A C 1.403 179.002 177.584 0.025 0.000 1.495 57 A CA 1.195 53.250 52.037 0.031 0.000 0.787 57 A CB -2.003 17.018 19.000 0.035 0.000 1.017 57 A HN 1.707 nan 8.150 nan 0.000 0.516 58 G N -2.403 106.409 108.800 0.021 0.000 2.339 58 G HA2 -0.128 3.832 3.960 0.000 0.000 0.209 58 G HA3 -0.128 3.832 3.960 0.000 0.000 0.209 58 G C -0.141 174.786 174.900 0.045 0.000 1.015 58 G CA 0.457 45.573 45.100 0.026 0.000 0.635 58 G HN 1.185 nan 8.290 nan 0.000 0.499 59 E N 0.794 121.033 120.200 0.064 0.000 2.222 59 E HA 0.470 4.820 4.350 0.000 0.000 0.267 59 E C -1.376 175.271 176.600 0.078 0.000 0.963 59 E CA -0.783 55.681 56.400 0.108 0.000 0.837 59 E CB 1.885 31.702 29.700 0.195 0.000 1.183 59 E HN 0.127 nan 8.360 nan 0.000 0.403 60 D N 1.624 122.069 120.400 0.075 0.000 2.500 60 D HA 0.176 4.816 4.640 0.000 0.000 0.219 60 D C 0.771 177.047 176.300 -0.040 0.000 1.137 60 D CA -0.155 53.857 54.000 0.019 0.000 0.946 60 D CB 0.751 41.557 40.800 0.010 0.000 1.022 60 D HN 0.556 nan 8.370 nan 0.000 0.518 61 A N 4.910 127.659 122.820 -0.118 0.000 1.909 61 A HA -0.269 4.052 4.320 0.000 0.000 0.221 61 A C 2.242 179.654 177.584 -0.286 0.000 1.223 61 A CA 1.361 53.205 52.037 -0.322 0.000 0.658 61 A CB -0.597 17.778 19.000 -1.042 0.000 0.831 61 A HN 0.730 nan 8.150 nan 0.000 0.462 62 I N -1.236 119.252 120.570 -0.136 0.000 2.076 62 I HA -0.355 3.815 4.170 0.000 0.000 0.237 62 I C 2.769 178.898 176.117 0.020 0.000 1.059 62 I CA 1.746 63.096 61.300 0.084 0.000 1.317 62 I CB -0.707 37.425 38.000 0.222 0.000 1.037 62 I HN 0.632 nan 8.210 nan 0.000 0.398 63 C N 1.400 120.693 119.300 -0.012 0.000 2.398 63 C HA -0.186 4.274 4.460 0.000 0.000 0.276 63 C C 2.995 177.831 174.990 -0.256 0.000 1.222 63 C CA 1.494 60.482 59.018 -0.048 0.000 1.746 63 C CB -1.680 26.028 27.740 -0.052 0.000 2.039 63 C HN 0.694 nan 8.230 nan 0.000 0.470 64 G N -0.212 108.251 108.800 -0.562 0.000 2.442 64 G HA2 -0.245 3.715 3.960 0.000 0.000 0.219 64 G HA3 -0.245 3.715 3.960 0.000 0.000 0.219 64 G C 1.572 175.694 174.900 -1.298 0.000 1.141 64 G CA 1.086 45.316 45.100 -1.450 0.000 0.763 64 G HN 0.659 nan 8.290 nan 0.000 0.554 65 I N -1.355 118.770 120.570 -0.742 0.000 2.353 65 I HA -0.023 4.147 4.170 0.000 0.000 0.248 65 I C 2.391 178.220 176.117 -0.480 0.000 1.119 65 I CA 0.996 62.011 61.300 -0.475 0.000 1.417 65 I CB 0.114 37.872 38.000 -0.403 0.000 1.078 65 I HN 0.279 nan 8.210 nan 0.000 0.421 66 Y N 0.162 120.326 120.300 -0.225 0.000 2.177 66 Y HA 0.024 4.574 4.550 0.000 0.000 0.291 66 Y C 2.594 178.399 175.900 -0.158 0.000 1.117 66 Y CA 1.131 59.127 58.100 -0.172 0.000 1.114 66 Y CB -1.136 37.242 38.460 -0.137 0.000 1.017 66 Y HN 0.135 nan 8.280 nan 0.000 0.505 67 G N -0.579 108.205 108.800 -0.026 0.000 2.503 67 G HA2 -0.312 3.648 3.960 0.000 0.000 0.221 67 G HA3 -0.312 3.648 3.960 0.000 0.000 0.221 67 G C 1.687 176.549 174.900 -0.063 0.000 1.131 67 G CA 1.888 46.955 45.100 -0.056 0.000 0.756 67 G HN 0.322 nan 8.290 nan 0.000 0.572 68 T N 0.513 114.999 114.554 -0.114 0.000 2.803 68 T HA -0.107 4.243 4.350 0.000 0.000 0.269 68 T C 2.546 177.234 174.700 -0.021 0.000 1.052 68 T CA 1.532 63.608 62.100 -0.039 0.000 1.136 68 T CB -0.121 68.749 68.868 0.003 0.000 0.864 68 T HN 0.221 nan 8.240 nan 0.000 0.467 69 Q N 0.552 120.331 119.800 -0.036 0.000 2.083 69 Q HA 0.004 4.344 4.340 0.000 0.000 0.198 69 Q C 2.648 178.645 176.000 -0.005 0.000 0.969 69 Q CA 1.278 57.068 55.803 -0.022 0.000 0.838 69 Q CB -1.183 27.540 28.738 -0.026 0.000 0.900 69 Q HN 0.468 nan 8.270 nan 0.000 0.436 70 T N 1.124 115.679 114.554 0.001 0.000 2.720 70 T HA -0.138 4.212 4.350 0.000 0.000 0.268 70 T C 1.888 176.587 174.700 -0.002 0.000 1.037 70 T CA 1.332 63.432 62.100 0.001 0.000 1.144 70 T CB -0.119 68.749 68.868 0.001 0.000 0.864 70 T HN 0.218 nan 8.240 nan 0.000 0.444 71 R N 0.355 120.853 120.500 -0.003 0.000 2.189 71 R HA 0.046 4.386 4.340 0.000 0.000 0.223 71 R C 2.608 178.910 176.300 0.004 0.000 1.092 71 R CA 0.880 56.981 56.100 0.002 0.000 0.989 71 R CB -0.052 30.253 30.300 0.007 0.000 0.876 71 R HN 0.291 nan 8.270 nan 0.000 0.457 72 R N -0.061 120.440 120.500 0.002 0.000 2.075 72 R HA -0.070 4.270 4.340 0.000 0.000 0.226 72 R C 1.529 177.828 176.300 -0.002 0.000 1.114 72 R CA 0.898 56.998 56.100 0.001 0.000 0.972 72 R CB -0.027 30.271 30.300 -0.002 0.000 0.869 72 R HN 0.060 nan 8.270 nan 0.000 0.437 73 L N 1.495 122.717 121.223 -0.002 0.000 2.083 73 L HA -0.084 4.256 4.340 0.000 0.000 0.209 73 L C 1.354 178.223 176.870 -0.002 0.000 1.083 73 L CA 1.758 56.596 54.840 -0.003 0.000 0.752 73 L CB -0.882 41.175 42.059 -0.002 0.000 0.899 73 L HN 0.288 nan 8.230 nan 0.000 0.433 74 N N -0.656 118.043 118.700 -0.001 0.000 2.521 74 N HA 0.062 4.802 4.740 0.000 0.000 0.188 74 N C 1.142 176.652 175.510 -0.001 0.000 1.146 74 N CA 0.519 53.568 53.050 -0.001 0.000 0.893 74 N CB 0.039 38.525 38.487 -0.001 0.000 0.975 74 N HN 0.437 nan 8.380 nan 0.000 0.451 75 G N 1.460 110.259 108.800 -0.000 0.000 2.179 75 G HA2 -0.274 3.686 3.960 0.000 0.000 0.257 75 G HA3 -0.274 3.686 3.960 0.000 0.000 0.257 75 G C 0.327 175.228 174.900 0.001 0.000 1.010 75 G CA 0.427 45.527 45.100 -0.000 0.000 0.736 75 G HN 0.300 nan 8.290 nan 0.000 0.513 76 D N -1.092 119.309 120.400 0.003 0.000 2.310 76 D HA 0.213 4.853 4.640 0.000 0.000 0.212 76 D C 1.036 177.340 176.300 0.006 0.000 0.965 76 D CA 1.399 55.402 54.000 0.004 0.000 0.879 76 D CB 0.592 41.395 40.800 0.005 0.000 0.921 76 D HN 0.548 nan 8.370 nan 0.000 0.510 77 V N -0.740 119.178 119.914 0.006 0.000 3.048 77 V HA 0.248 4.369 4.120 0.000 0.000 0.303 77 V C -0.703 175.394 176.094 0.006 0.000 1.214 77 V CA -0.942 61.363 62.300 0.008 0.000 0.984 77 V CB 2.226 34.058 31.823 0.015 0.000 1.054 77 V HN -0.039 nan 8.190 nan 0.000 0.430 78 S N 6.581 122.283 115.700 0.004 0.000 2.558 78 S HA 0.174 4.644 4.470 0.000 0.000 0.291 78 S C -1.106 173.496 174.600 0.003 0.000 1.306 78 S CA 0.198 58.399 58.200 0.002 0.000 1.056 78 S CB 1.050 64.250 63.200 0.001 0.000 0.836 78 S HN 0.766 nan 8.310 nan 0.000 0.504 79 P HA -0.119 nan 4.420 nan 0.000 0.220 79 P C 1.076 178.376 177.300 0.001 0.000 1.148 79 P CA 1.020 64.120 63.100 -0.001 0.000 0.803 79 P CB 0.140 31.837 31.700 -0.005 0.000 0.782 80 E N 0.135 120.336 120.200 0.001 0.000 2.072 80 E HA -0.159 4.191 4.350 0.000 0.000 0.191 80 E C 1.549 178.152 176.600 0.006 0.000 0.985 80 E CA 1.085 57.487 56.400 0.003 0.000 0.801 80 E CB -0.164 29.537 29.700 0.002 0.000 0.750 80 E HN 0.115 nan 8.360 nan 0.000 0.452 81 D N 0.202 120.605 120.400 0.005 0.000 2.149 81 D HA -0.087 4.553 4.640 0.000 0.000 0.201 81 D C 1.860 178.171 176.300 0.018 0.000 0.972 81 D CA 1.075 55.079 54.000 0.006 0.000 0.835 81 D CB -0.247 40.555 40.800 0.002 0.000 0.966 81 D HN 0.256 nan 8.370 nan 0.000 0.476 82 A N 1.180 124.013 122.820 0.021 0.000 1.986 82 A HA -0.266 4.055 4.320 0.000 0.000 0.220 82 A C 2.112 179.718 177.584 0.036 0.000 1.171 82 A CA 1.495 53.551 52.037 0.032 0.000 0.640 82 A CB -0.524 18.486 19.000 0.017 0.000 0.811 82 A HN 0.264 nan 8.150 nan 0.000 0.451 83 Q N -0.943 118.871 119.800 0.023 0.000 2.049 83 Q HA -0.111 4.229 4.340 0.000 0.000 0.198 83 Q C 2.381 178.401 176.000 0.034 0.000 0.971 83 Q CA 1.312 57.130 55.803 0.025 0.000 0.833 83 Q CB -0.177 28.572 28.738 0.017 0.000 0.896 83 Q HN 0.658 nan 8.270 nan 0.000 0.434 84 R N 0.329 120.843 120.500 0.024 0.000 2.073 84 R HA -0.135 4.205 4.340 0.000 0.000 0.234 84 R C 2.243 178.558 176.300 0.026 0.000 1.134 84 R CA 0.933 57.043 56.100 0.016 0.000 0.952 84 R CB -0.366 29.933 30.300 -0.002 0.000 0.850 84 R HN 0.101 nan 8.270 nan 0.000 0.433 85 L N 0.576 121.821 121.223 0.037 0.000 2.079 85 L HA -0.200 4.140 4.340 0.000 0.000 0.210 85 L C 2.060 179.040 176.870 0.184 0.000 1.081 85 L CA 1.893 56.775 54.840 0.070 0.000 0.752 85 L CB -0.726 41.404 42.059 0.119 0.000 0.896 85 L HN 0.207 nan 8.230 nan 0.000 0.433 86 T N -0.807 113.846 114.554 0.166 0.000 2.674 86 T HA -0.189 4.161 4.350 0.000 0.000 0.265 86 T C 1.943 176.724 174.700 0.136 0.000 1.039 86 T CA 1.363 63.571 62.100 0.181 0.000 1.150 86 T CB -0.548 68.363 68.868 0.072 0.000 0.864 86 T HN 0.458 nan 8.240 nan 0.000 0.427 87 A N 1.486 124.351 122.820 0.074 0.000 1.915 87 A HA -0.306 4.014 4.320 0.000 0.000 0.220 87 A C 1.974 179.565 177.584 0.013 0.000 1.198 87 A CA 2.761 54.820 52.037 0.036 0.000 0.647 87 A CB -1.239 17.772 19.000 0.019 0.000 0.825 87 A HN 0.731 nan 8.150 nan 0.000 0.456 88 H N -1.224 117.779 119.070 -0.112 0.000 2.251 88 H HA -0.196 4.360 4.556 0.000 0.000 0.294 88 H C 1.708 176.886 175.328 -0.251 0.000 1.078 88 H CA 2.531 58.432 56.048 -0.244 0.000 1.246 88 H CB -0.637 28.859 29.762 -0.443 0.000 1.358 88 H HN 0.469 nan 8.280 nan 0.000 0.488 89 F N 0.196 120.034 119.950 -0.188 0.000 2.069 89 F HA -0.236 4.291 4.527 0.000 0.000 0.298 89 F C 2.946 178.617 175.800 -0.214 0.000 1.113 89 F CA 1.364 59.200 58.000 -0.273 0.000 1.214 89 F CB -0.734 38.191 39.000 -0.126 0.000 0.978 89 F HN 0.283 nan 8.300 nan 0.000 0.474 90 Q N 1.343 121.224 119.800 0.135 0.000 2.118 90 Q HA -0.271 4.069 4.340 0.000 0.000 0.211 90 Q C 2.232 178.295 176.000 0.105 0.000 0.998 90 Q CA 2.718 58.622 55.803 0.167 0.000 0.872 90 Q CB -0.872 27.919 28.738 0.088 0.000 0.925 90 Q HN 0.397 nan 8.270 nan 0.000 0.414 91 S N -0.582 115.095 115.700 -0.037 0.000 2.400 91 S HA -0.156 4.315 4.470 0.000 0.000 0.232 91 S C 2.001 176.535 174.600 -0.110 0.000 1.025 91 S CA 1.257 59.412 58.200 -0.075 0.000 0.993 91 S CB -0.661 62.468 63.200 -0.118 0.000 0.808 91 S HN 0.510 nan 8.310 nan 0.000 0.478 92 L N -0.469 120.613 121.223 -0.235 0.000 2.081 92 L HA -0.106 4.234 4.340 0.000 0.000 0.212 92 L C 2.379 179.108 176.870 -0.235 0.000 1.080 92 L CA 1.581 56.252 54.840 -0.281 0.000 0.754 92 L CB -0.768 41.051 42.059 -0.399 0.000 0.893 92 L HN 0.288 nan 8.230 nan 0.000 0.433 93 F N -0.860 118.953 119.950 -0.229 0.000 2.333 93 F HA -0.224 4.303 4.527 0.000 0.000 0.300 93 F C 2.602 178.410 175.800 0.013 0.000 1.083 93 F CA 0.832 58.633 58.000 -0.332 0.000 1.395 93 F CB -1.018 37.597 39.000 -0.641 0.000 1.056 93 F HN 0.177 nan 8.300 nan 0.000 0.529 94 C N -0.091 119.293 119.300 0.141 0.000 2.491 94 C HA -0.229 4.231 4.460 0.000 0.000 0.283 94 C C 3.079 178.152 174.990 0.137 0.000 1.238 94 C CA 1.444 60.535 59.018 0.121 0.000 1.735 94 C CB -1.405 26.360 27.740 0.042 0.000 2.080 94 C HN 0.603 nan 8.230 nan 0.000 0.463 95 S N 2.938 118.690 115.700 0.087 0.000 2.401 95 S HA -0.243 4.227 4.470 0.000 0.000 0.236 95 S C -0.518 174.108 174.600 0.042 0.000 1.058 95 S CA 2.371 60.605 58.200 0.057 0.000 1.151 95 S CB -2.506 60.714 63.200 0.034 0.000 1.049 95 S HN 0.452 nan 8.310 nan 0.000 0.432 96 P HA -0.182 nan 4.420 nan 0.000 0.211 96 P C 1.535 178.795 177.300 -0.067 0.000 1.181 96 P CA 1.807 64.827 63.100 -0.133 0.000 0.929 96 P CB -0.317 31.299 31.700 -0.140 0.000 0.789 97 H N -0.963 118.143 119.070 0.059 0.000 2.426 97 H HA -0.086 4.471 4.556 0.000 0.000 0.298 97 H C 1.874 177.210 175.328 0.015 0.000 1.107 97 H CA 1.824 57.901 56.048 0.048 0.000 1.298 97 H CB -0.615 29.214 29.762 0.113 0.000 1.377 97 H HN 0.059 nan 8.280 nan 0.000 0.519 98 A N 0.848 123.755 122.820 0.144 0.000 1.874 98 A HA -0.070 4.250 4.320 0.000 0.000 0.214 98 A C 2.476 180.109 177.584 0.081 0.000 1.189 98 A CA 0.778 52.870 52.037 0.091 0.000 0.615 98 A CB -0.326 18.710 19.000 0.059 0.000 0.830 98 A HN 0.199 nan 8.150 nan 0.000 0.443 99 I N -0.618 119.968 120.570 0.027 0.000 2.151 99 I HA -0.287 3.883 4.170 0.000 0.000 0.243 99 I C 2.513 178.632 176.117 0.003 0.000 1.080 99 I CA 2.262 63.559 61.300 -0.004 0.000 1.339 99 I CB -1.187 36.775 38.000 -0.063 0.000 1.039 99 I HN 0.450 nan 8.210 nan 0.000 0.409 100 M N 0.577 120.175 119.600 -0.003 0.000 2.200 100 M HA -0.284 4.196 4.480 0.000 0.000 0.261 100 M C 2.536 178.878 176.300 0.069 0.000 1.074 100 M CA 2.284 57.590 55.300 0.010 0.000 1.098 100 M CB -0.996 31.605 32.600 0.001 0.000 1.268 100 M HN 0.305 nan 8.290 nan 0.000 0.432 101 H N -0.235 118.854 119.070 0.031 0.000 2.362 101 H HA -0.187 4.369 4.556 0.000 0.000 0.294 101 H C 1.657 177.000 175.328 0.026 0.000 1.113 101 H CA 2.806 58.871 56.048 0.028 0.000 1.253 101 H CB -0.344 29.382 29.762 -0.059 0.000 1.363 101 H HN 0.529 nan 8.280 nan 0.000 0.494 102 A N 0.201 123.077 122.820 0.094 0.000 1.933 102 A HA -0.163 4.157 4.320 0.000 0.000 0.218 102 A C 2.275 179.844 177.584 -0.025 0.000 1.175 102 A CA 1.819 53.879 52.037 0.039 0.000 0.628 102 A CB -0.529 18.517 19.000 0.078 0.000 0.814 102 A HN 0.487 nan 8.150 nan 0.000 0.444 103 K N 0.408 120.797 120.400 -0.020 0.000 2.001 103 K HA -0.006 4.315 4.320 0.000 0.000 0.208 103 K C 1.605 178.179 176.600 -0.043 0.000 1.048 103 K CA 1.743 58.015 56.287 -0.025 0.000 0.932 103 K CB -0.648 31.838 32.500 -0.024 0.000 0.715 103 K HN 0.409 nan 8.250 nan 0.000 0.437 104 I N 0.931 121.465 120.570 -0.060 0.000 2.194 104 I HA -0.313 3.857 4.170 0.000 0.000 0.246 104 I C 1.919 177.989 176.117 -0.079 0.000 1.093 104 I CA 1.537 62.801 61.300 -0.061 0.000 1.355 104 I CB -0.253 37.719 38.000 -0.046 0.000 1.046 104 I HN 0.186 nan 8.210 nan 0.000 0.413 105 S N 0.480 116.086 115.700 -0.157 0.000 2.419 105 S HA -0.126 4.344 4.470 0.000 0.000 0.233 105 S C 2.129 176.708 174.600 -0.036 0.000 1.016 105 S CA 1.155 59.285 58.200 -0.116 0.000 0.974 105 S CB -0.238 62.872 63.200 -0.150 0.000 0.786 105 S HN 0.571 nan 8.310 nan 0.000 0.492 106 A N 1.166 123.969 122.820 -0.029 0.000 1.968 106 A HA 0.170 4.490 4.320 0.000 0.000 0.217 106 A C 1.714 179.301 177.584 0.006 0.000 1.169 106 A CA 0.722 52.756 52.037 -0.005 0.000 0.638 106 A CB -0.397 18.601 19.000 -0.003 0.000 0.812 106 A HN 0.484 nan 8.150 nan 0.000 0.446 107 L N -1.075 120.150 121.223 0.004 0.000 2.627 107 L HA 0.234 4.574 4.340 0.000 0.000 0.232 107 L C 0.448 177.341 176.870 0.039 0.000 1.150 107 L CA -0.211 54.642 54.840 0.021 0.000 0.917 107 L CB -0.416 41.653 42.059 0.017 0.000 1.104 107 L HN 0.313 nan 8.230 nan 0.000 0.445 108 M N 0.747 120.366 119.600 0.033 0.000 2.113 108 M HA 0.164 4.644 4.480 0.000 0.000 0.352 108 M C -0.348 175.979 176.300 0.045 0.000 1.170 108 M CA -0.374 54.955 55.300 0.048 0.000 1.053 108 M CB 0.950 33.576 32.600 0.044 0.000 1.601 108 M HN -0.110 nan 8.290 nan 0.000 0.459 109 D N 2.299 122.730 120.400 0.052 0.000 2.346 109 D HA 0.112 4.752 4.640 0.000 0.000 0.260 109 D C -0.464 175.861 176.300 0.043 0.000 1.252 109 D CA 0.396 54.423 54.000 0.045 0.000 0.895 109 D CB 0.663 41.491 40.800 0.046 0.000 1.097 109 D HN 0.598 nan 8.370 nan 0.000 0.489 110 T N 2.555 117.132 114.554 0.037 0.000 3.213 110 T HA 0.169 4.519 4.350 0.000 0.000 0.240 110 T C 0.018 174.737 174.700 0.031 0.000 1.033 110 T CA -0.515 61.606 62.100 0.036 0.000 1.087 110 T CB 0.008 68.897 68.868 0.035 0.000 1.119 110 T HN 0.220 nan 8.240 nan 0.000 0.571 111 S N 2.391 118.109 115.700 0.030 0.000 2.508 111 S HA 0.538 5.008 4.470 0.000 0.000 0.284 111 S C 0.747 175.363 174.600 0.025 0.000 1.192 111 S CA -0.684 57.532 58.200 0.026 0.000 1.070 111 S CB 0.568 63.783 63.200 0.025 0.000 1.004 111 S HN 0.616 nan 8.310 nan 0.000 0.493 122 P HA 0.104 nan 4.420 nan 0.000 0.264 122 P C -0.834 176.268 177.300 -0.329 0.000 1.236 122 P CA 0.161 62.989 63.100 -0.453 0.000 0.811 122 P CB -0.534 31.016 31.700 -0.250 0.000 0.840 123 Y N 0.337 120.580 120.300 -0.095 0.000 2.359 123 Y HA 0.333 4.883 4.550 0.000 0.000 0.330 123 Y C 0.583 176.386 175.900 -0.161 0.000 1.143 123 Y CA -1.855 56.171 58.100 -0.123 0.000 1.318 123 Y CB 0.295 38.712 38.460 -0.073 0.000 1.234 123 Y HN 0.156 nan 8.280 nan 0.000 0.522 124 K N 4.726 125.067 120.400 -0.098 0.000 2.383 124 K HA 0.268 4.588 4.320 0.000 0.000 0.286 124 K C -0.299 176.253 176.600 -0.080 0.000 1.051 124 K CA -0.192 55.905 56.287 -0.317 0.000 0.974 124 K CB 0.641 32.421 32.500 -1.200 0.000 0.968 124 K HN 0.858 nan 8.250 nan 0.000 0.475 125 I N 4.303 124.941 120.570 0.114 0.000 2.315 125 I HA 0.238 4.408 4.170 0.000 0.000 0.291 125 I C -0.681 175.631 176.117 0.326 0.000 1.006 125 I CA -1.002 60.410 61.300 0.187 0.000 1.265 125 I CB 0.746 38.860 38.000 0.190 0.000 1.387 125 I HN 0.614 nan 8.210 nan 0.000 0.475 126 M N 7.739 127.513 119.600 0.289 0.000 2.044 126 M HA 0.439 4.919 4.480 0.000 0.000 0.333 126 M C -1.556 174.778 176.300 0.057 0.000 1.004 126 M CA -0.416 55.012 55.300 0.215 0.000 0.954 126 M CB 1.363 34.063 32.600 0.167 0.000 1.468 126 M HN 0.581 nan 8.290 nan 0.000 0.414 127 L N 2.873 124.148 121.223 0.087 0.000 2.349 127 L HA 0.713 5.053 4.340 0.000 0.000 0.275 127 L C -0.191 176.683 176.870 0.007 0.000 1.115 127 L CA 0.690 55.559 54.840 0.047 0.000 0.820 127 L CB 1.511 43.660 42.059 0.151 0.000 1.135 127 L HN 0.952 nan 8.230 nan 0.000 0.445 128 S N 2.582 118.267 115.700 -0.025 0.000 2.548 128 S HA 0.415 4.886 4.470 0.000 0.000 0.286 128 S C -1.199 173.511 174.600 0.184 0.000 1.098 128 S CA -0.810 57.437 58.200 0.078 0.000 0.930 128 S CB 1.203 64.460 63.200 0.094 0.000 1.070 128 S HN 0.673 nan 8.310 nan 0.000 0.480 129 D N 3.147 123.678 120.400 0.218 0.000 2.411 129 D HA 0.386 5.026 4.640 0.000 0.000 0.225 129 D C -0.294 176.211 176.300 0.342 0.000 1.156 129 D CA 0.459 54.597 54.000 0.231 0.000 0.874 129 D CB -0.334 40.570 40.800 0.172 0.000 1.034 129 D HN 0.649 nan 8.370 nan 0.000 0.502 130 R N 1.577 122.251 120.500 0.291 0.000 1.008 130 R HA -0.188 4.152 4.340 0.000 0.000 0.429 130 R C -0.741 175.629 176.300 0.116 0.000 1.364 130 R CA 0.067 56.305 56.100 0.230 0.000 1.225 130 R CB -0.537 29.914 30.300 0.253 0.000 3.501 130 R HN 0.655 nan 8.270 nan 0.000 0.510 131 H N 3.879 122.900 119.070 -0.082 0.000 2.499 131 H HA 0.250 4.807 4.556 0.000 0.000 0.340 131 H C -1.878 173.208 175.328 -0.403 0.000 1.148 131 H CA -2.137 53.718 56.048 -0.321 0.000 1.215 131 H CB 1.962 31.526 29.762 -0.331 0.000 1.529 131 H HN 0.213 nan 8.280 nan 0.000 0.510 132 P HA -0.223 nan 4.420 nan 0.000 0.219 132 P C 1.720 178.976 177.300 -0.073 0.000 1.153 132 P CA 2.253 65.141 63.100 -0.353 0.000 0.865 132 P CB -0.140 31.263 31.700 -0.495 0.000 0.788 133 I N -4.251 116.401 120.570 0.136 0.000 2.700 133 I HA -0.177 3.993 4.170 0.000 0.000 0.261 133 I C 1.889 178.007 176.117 0.002 0.000 1.219 133 I CA 1.523 62.833 61.300 0.017 0.000 1.463 133 I CB -0.860 37.107 38.000 -0.054 0.000 1.092 133 I HN -0.165 nan 8.210 nan 0.000 0.452 134 A N 2.057 124.910 122.820 0.054 0.000 1.902 134 A HA -0.186 4.134 4.320 0.000 0.000 0.217 134 A C 2.588 180.215 177.584 0.072 0.000 1.181 134 A CA 2.271 54.394 52.037 0.144 0.000 0.623 134 A CB -0.886 18.228 19.000 0.191 0.000 0.818 134 A HN 0.686 nan 8.150 nan 0.000 0.443 135 S N -0.798 114.875 115.700 -0.045 0.000 2.406 135 S HA -0.103 4.367 4.470 0.000 0.000 0.224 135 S C 1.851 176.428 174.600 -0.037 0.000 1.030 135 S CA 1.589 59.739 58.200 -0.083 0.000 0.958 135 S CB -1.036 62.149 63.200 -0.026 0.000 0.811 135 S HN 0.746 nan 8.310 nan 0.000 0.489 136 T N -0.883 113.645 114.554 -0.043 0.000 3.081 136 T HA 0.368 4.719 4.350 0.000 0.000 0.255 136 T C 1.418 176.059 174.700 -0.097 0.000 1.113 136 T CA 0.442 62.502 62.100 -0.065 0.000 1.082 136 T CB -0.267 68.562 68.868 -0.066 0.000 0.939 136 T HN 0.688 nan 8.240 nan 0.000 0.506 137 I N -2.505 118.010 120.570 -0.092 0.000 4.420 137 I HA 0.229 4.399 4.170 0.000 0.000 0.292 137 I C 1.746 177.764 176.117 -0.166 0.000 1.153 137 I CA -0.208 61.006 61.300 -0.144 0.000 1.315 137 I CB -0.218 37.681 38.000 -0.167 0.000 1.616 137 I HN 0.099 nan 8.210 nan 0.000 0.450 138 C N 1.523 120.716 119.300 -0.177 0.000 2.496 138 C HA -0.036 4.424 4.460 0.000 0.000 0.281 138 C C 2.504 177.361 174.990 -0.222 0.000 1.250 138 C CA 1.225 60.041 59.018 -0.337 0.000 1.717 138 C CB -1.227 26.130 27.740 -0.638 0.000 2.082 138 C HN 0.610 nan 8.230 nan 0.000 0.472 139 F N 1.877 121.713 119.950 -0.189 0.000 2.051 139 F HA -0.063 4.464 4.527 0.000 0.000 0.296 139 F C 0.182 175.961 175.800 -0.036 0.000 1.122 139 F CA 1.905 59.858 58.000 -0.078 0.000 1.201 139 F CB -2.297 36.649 39.000 -0.090 0.000 0.978 139 F HN 0.184 nan 8.300 nan 0.000 0.472 140 P HA -0.221 nan 4.420 nan 0.000 0.216 140 P C 1.938 179.256 177.300 0.029 0.000 1.154 140 P CA 1.514 64.647 63.100 0.056 0.000 0.865 140 P CB -0.073 31.615 31.700 -0.020 0.000 0.789 141 L N -0.254 120.943 121.223 -0.044 0.000 2.141 141 L HA -0.050 4.290 4.340 0.000 0.000 0.209 141 L C 2.612 179.471 176.870 -0.018 0.000 1.094 141 L CA 1.729 56.535 54.840 -0.058 0.000 0.763 141 L CB -1.556 40.413 42.059 -0.151 0.000 0.908 141 L HN -0.083 nan 8.230 nan 0.000 0.437 142 S N -1.027 114.620 115.700 -0.088 0.000 2.368 142 S HA -0.104 4.366 4.470 0.000 0.000 0.224 142 S C 2.010 176.668 174.600 0.097 0.000 1.029 142 S CA 0.606 58.718 58.200 -0.147 0.000 0.988 142 S CB -0.123 62.785 63.200 -0.486 0.000 0.838 142 S HN 0.336 nan 8.310 nan 0.000 0.462 143 R N 0.471 121.123 120.500 0.253 0.000 2.091 143 R HA -0.086 4.254 4.340 0.000 0.000 0.238 143 R C 2.021 178.393 176.300 0.121 0.000 1.136 143 R CA 1.383 57.631 56.100 0.246 0.000 0.959 143 R CB -1.096 29.302 30.300 0.162 0.000 0.856 143 R HN 0.600 nan 8.270 nan 0.000 0.437 144 Y N 1.714 122.017 120.300 0.004 0.000 2.049 144 Y HA -0.219 4.331 4.550 0.000 0.000 0.277 144 Y C 2.302 178.182 175.900 -0.035 0.000 1.143 144 Y CA 1.729 59.813 58.100 -0.027 0.000 1.115 144 Y CB -0.600 37.826 38.460 -0.058 0.000 0.975 144 Y HN -0.098 nan 8.280 nan 0.000 0.487 145 L N -0.531 120.642 121.223 -0.083 0.000 2.064 145 L HA -0.301 4.039 4.340 0.000 0.000 0.216 145 L C 2.315 179.049 176.870 -0.226 0.000 1.077 145 L CA 1.554 56.271 54.840 -0.205 0.000 0.766 145 L CB -0.910 41.072 42.059 -0.130 0.000 0.890 145 L HN 0.224 nan 8.230 nan 0.000 0.435 146 V N -0.496 119.352 119.914 -0.110 0.000 3.217 146 V HA 0.014 4.134 4.120 0.000 0.000 0.264 146 V C 1.635 177.673 176.094 -0.093 0.000 1.135 146 V CA 1.304 63.573 62.300 -0.052 0.000 1.142 146 V CB -0.107 31.781 31.823 0.109 0.000 0.754 146 V HN 0.782 nan 8.190 nan 0.000 0.484 147 G N 0.017 108.718 108.800 -0.166 0.000 2.141 147 G HA2 -0.219 3.741 3.960 0.000 0.000 0.231 147 G HA3 -0.219 3.741 3.960 0.000 0.000 0.231 147 G C 0.411 175.259 174.900 -0.086 0.000 0.984 147 G CA 0.366 45.366 45.100 -0.168 0.000 0.660 147 G HN 0.463 nan 8.290 nan 0.000 0.525 148 D N -0.468 119.904 120.400 -0.046 0.000 2.348 148 D HA 0.206 4.846 4.640 0.000 0.000 0.211 148 D C 1.180 177.477 176.300 -0.006 0.000 0.998 148 D CA 0.810 54.793 54.000 -0.029 0.000 0.873 148 D CB 0.256 41.026 40.800 -0.050 0.000 0.925 148 D HN 0.606 nan 8.370 nan 0.000 0.524 149 M N 0.308 119.916 119.600 0.013 0.000 2.501 149 M HA 0.224 4.704 4.480 0.000 0.000 0.293 149 M C -1.173 175.182 176.300 0.092 0.000 1.192 149 M CA -0.621 54.709 55.300 0.051 0.000 0.886 149 M CB 2.253 34.897 32.600 0.073 0.000 1.710 149 M HN -0.201 nan 8.290 nan 0.000 0.457 150 S N 3.768 119.517 115.700 0.083 0.000 2.523 150 S HA 0.413 4.884 4.470 0.000 0.000 0.275 150 S C -1.809 172.862 174.600 0.119 0.000 1.281 150 S CA -1.041 57.224 58.200 0.109 0.000 1.050 150 S CB 0.622 63.855 63.200 0.056 0.000 0.937 150 S HN 0.692 nan 8.310 nan 0.000 0.492 151 P HA -0.231 nan 4.420 nan 0.000 0.218 151 P C 1.460 178.682 177.300 -0.131 0.000 1.146 151 P CA 1.724 64.787 63.100 -0.063 0.000 0.820 151 P CB -0.257 31.377 31.700 -0.110 0.000 0.778 152 A N 0.678 123.465 122.820 -0.056 0.000 2.054 152 A HA -0.145 4.175 4.320 0.000 0.000 0.223 152 A C 2.283 179.799 177.584 -0.113 0.000 1.169 152 A CA 2.147 54.144 52.037 -0.067 0.000 0.655 152 A CB -1.321 17.672 19.000 -0.013 0.000 0.812 152 A HN 0.341 nan 8.150 nan 0.000 0.462 153 A N -1.317 121.433 122.820 -0.115 0.000 2.345 153 A HA 0.504 4.824 4.320 0.000 0.000 0.225 153 A C 1.712 179.164 177.584 -0.220 0.000 1.243 153 A CA 0.096 52.054 52.037 -0.131 0.000 0.875 153 A CB -0.266 18.690 19.000 -0.074 0.000 0.929 153 A HN 0.429 nan 8.150 nan 0.000 0.502 154 L N -0.399 120.631 121.223 -0.322 0.000 2.072 154 L HA -0.043 4.297 4.340 0.000 0.000 0.205 154 L C -0.609 175.846 176.870 -0.691 0.000 1.079 154 L CA 1.044 55.603 54.840 -0.467 0.000 0.752 154 L CB -1.348 40.394 42.059 -0.529 0.000 0.906 154 L HN 0.183 nan 8.230 nan 0.000 0.436 155 P HA -0.149 nan 4.420 nan 0.000 0.215 155 P C 1.576 178.627 177.300 -0.416 0.000 1.153 155 P CA 1.717 64.264 63.100 -0.922 0.000 0.853 155 P CB -0.187 31.016 31.700 -0.829 0.000 0.788 156 G N -0.901 107.745 108.800 -0.257 0.000 2.470 156 G HA2 -0.170 3.790 3.960 0.000 0.000 0.220 156 G HA3 -0.170 3.790 3.960 0.000 0.000 0.220 156 G C 1.276 176.101 174.900 -0.125 0.000 1.121 156 G CA 0.648 45.679 45.100 -0.116 0.000 0.766 156 G HN 0.248 nan 8.290 nan 0.000 0.553 157 L N -1.006 120.091 121.223 -0.209 0.000 2.445 157 L HA 0.319 4.659 4.340 0.000 0.000 0.207 157 L C 2.598 179.350 176.870 -0.196 0.000 1.053 157 L CA 0.042 54.782 54.840 -0.167 0.000 0.841 157 L CB -0.309 41.656 42.059 -0.158 0.000 1.074 157 L HN 0.075 nan 8.230 nan 0.000 0.479 158 L N -0.753 120.255 121.223 -0.359 0.000 2.127 158 L HA -0.025 4.315 4.340 0.000 0.000 0.203 158 L C 2.254 179.070 176.870 -0.089 0.000 1.080 158 L CA 0.981 55.619 54.840 -0.336 0.000 0.768 158 L CB -0.374 41.328 42.059 -0.594 0.000 0.924 158 L HN 0.153 nan 8.230 nan 0.000 0.444 159 F N -0.130 119.758 119.950 -0.103 0.000 2.710 159 F HA -0.008 4.519 4.527 0.000 0.000 0.298 159 F C 2.218 178.025 175.800 0.013 0.000 1.137 159 F CA 0.512 58.489 58.000 -0.039 0.000 1.444 159 F CB -1.325 37.670 39.000 -0.008 0.000 1.111 159 F HN 0.090 nan 8.300 nan 0.000 0.580 160 T N -1.865 112.780 114.554 0.152 0.000 3.223 160 T HA 0.308 4.659 4.350 0.000 0.000 0.259 160 T C 0.430 175.174 174.700 0.073 0.000 1.015 160 T CA -0.102 62.066 62.100 0.113 0.000 0.908 160 T CB -0.752 68.164 68.868 0.080 0.000 1.054 160 T HN -0.034 nan 8.240 nan 0.000 0.567 161 L N 3.234 124.497 121.223 0.067 0.000 2.456 161 L HA 0.326 4.666 4.340 0.000 0.000 0.272 161 L C -1.540 175.366 176.870 0.059 0.000 1.189 161 L CA -1.619 53.247 54.840 0.042 0.000 0.846 161 L CB 0.256 42.331 42.059 0.027 0.000 1.111 161 L HN 0.207 nan 8.230 nan 0.000 0.475 162 P HA 0.226 nan 4.420 nan 0.000 0.284 162 P C -0.937 176.421 177.300 0.096 0.000 1.258 162 P CA -0.661 62.488 63.100 0.082 0.000 0.824 162 P CB 1.290 33.049 31.700 0.098 0.000 1.038 163 A N 1.905 124.780 122.820 0.092 0.000 2.573 163 A HA -0.011 4.309 4.320 0.000 0.000 0.250 163 A C 0.552 178.215 177.584 0.132 0.000 1.049 163 A CA 0.307 52.400 52.037 0.093 0.000 0.767 163 A CB -0.780 18.265 19.000 0.074 0.000 0.965 163 A HN 0.580 nan 8.150 nan 0.000 0.514 164 E N 3.924 124.203 120.200 0.132 0.000 2.229 164 E HA 0.399 4.749 4.350 0.000 0.000 0.283 164 E C -2.097 174.592 176.600 0.148 0.000 1.030 164 E CA -1.731 54.779 56.400 0.183 0.000 0.836 164 E CB 0.647 30.433 29.700 0.144 0.000 1.068 164 E HN 0.526 nan 8.360 nan 0.000 0.401 165 P HA 0.225 nan 4.420 nan 0.000 0.275 165 P C -2.538 174.836 177.300 0.123 0.000 1.227 165 P CA -1.482 61.686 63.100 0.114 0.000 0.781 165 P CB 0.320 32.072 31.700 0.087 0.000 0.906 166 P HA 0.129 nan 4.420 nan 0.000 0.264 166 P C 0.864 178.228 177.300 0.106 0.000 1.183 166 P CA 1.118 64.272 63.100 0.090 0.000 0.763 166 P CB -0.050 31.691 31.700 0.069 0.000 0.807 167 G N 0.927 109.792 108.800 0.110 0.000 2.135 167 G HA2 -0.160 3.800 3.960 0.000 0.000 0.183 167 G HA3 -0.160 3.800 3.960 0.000 0.000 0.183 167 G C 0.045 175.049 174.900 0.174 0.000 1.004 167 G CA -0.424 44.749 45.100 0.121 0.000 0.677 167 G HN 0.568 nan 8.290 nan 0.000 0.512 168 T N 2.046 116.721 114.554 0.202 0.000 2.749 168 T HA 0.429 4.779 4.350 0.000 0.000 0.295 168 T C 0.084 174.930 174.700 0.243 0.000 0.936 168 T CA -0.248 62.034 62.100 0.304 0.000 1.060 168 T CB 0.686 69.718 68.868 0.273 0.000 0.904 168 T HN 0.270 nan 8.240 nan 0.000 0.500 169 N N 3.926 122.810 118.700 0.306 0.000 2.501 169 N HA 0.270 5.010 4.740 0.000 0.000 0.245 169 N C -0.914 174.786 175.510 0.316 0.000 0.974 169 N CA -0.374 52.851 53.050 0.292 0.000 0.941 169 N CB 1.662 40.331 38.487 0.303 0.000 1.122 169 N HN 0.530 nan 8.380 nan 0.000 0.507 170 L N 3.062 124.417 121.223 0.220 0.000 2.260 170 L HA 0.342 4.682 4.340 0.000 0.000 0.289 170 L C -0.643 176.344 176.870 0.196 0.000 1.057 170 L CA -0.612 54.338 54.840 0.183 0.000 0.811 170 L CB 0.855 42.946 42.059 0.052 0.000 1.184 170 L HN 0.122 nan 8.230 nan 0.000 0.429 171 V N 6.211 126.234 119.914 0.182 0.000 2.275 171 V HA 0.189 4.310 4.120 0.000 0.000 0.272 171 V C 0.128 176.250 176.094 0.047 0.000 1.028 171 V CA -0.615 61.770 62.300 0.143 0.000 0.810 171 V CB 1.390 33.266 31.823 0.088 0.000 1.043 171 V HN 0.422 nan 8.190 nan 0.000 0.453 172 V N 4.334 124.261 119.914 0.020 0.000 2.439 172 V HA 0.125 4.245 4.120 0.000 0.000 0.271 172 V C 0.581 176.620 176.094 -0.092 0.000 1.040 172 V CA -0.183 62.062 62.300 -0.090 0.000 1.002 172 V CB 0.648 32.434 31.823 -0.062 0.000 1.000 172 V HN 0.924 nan 8.190 nan 0.000 0.477 173 C N 4.789 124.003 119.300 -0.144 0.000 2.539 173 C HA 0.686 5.147 4.460 0.000 0.000 0.392 173 C C 0.861 175.773 174.990 -0.130 0.000 1.269 173 C CA -0.321 58.629 59.018 -0.113 0.000 2.250 173 C CB 0.465 28.138 27.740 -0.111 0.000 2.584 173 C HN 1.004 nan 8.230 nan 0.000 0.589 174 T N -0.103 114.398 114.554 -0.089 0.000 2.909 174 T HA 0.783 5.133 4.350 0.000 0.000 0.299 174 T C -1.057 173.601 174.700 -0.069 0.000 1.073 174 T CA -0.515 61.538 62.100 -0.078 0.000 0.999 174 T CB 1.168 70.013 68.868 -0.038 0.000 1.098 174 T HN 0.487 nan 8.240 nan 0.000 0.477 175 V N 1.888 121.760 119.914 -0.069 0.000 3.078 175 V HA 0.723 4.843 4.120 0.000 0.000 0.311 175 V C 0.526 176.620 176.094 0.000 0.000 1.138 175 V CA -1.041 61.231 62.300 -0.047 0.000 1.007 175 V CB 2.295 34.062 31.823 -0.093 0.000 1.045 175 V HN 1.287 nan 8.190 nan 0.000 0.432 176 S N 1.849 117.556 115.700 0.012 0.000 2.579 176 S HA 0.219 4.689 4.470 0.000 0.000 0.275 176 S C 0.848 175.477 174.600 0.048 0.000 1.345 176 S CA -0.193 58.021 58.200 0.023 0.000 1.031 176 S CB 0.780 63.989 63.200 0.016 0.000 0.892 176 S HN 0.745 nan 8.310 nan 0.000 0.529 177 L N 2.500 123.744 121.223 0.034 0.000 1.970 177 L HA 0.129 4.469 4.340 0.000 0.000 0.212 177 L C -1.010 175.868 176.870 0.013 0.000 1.071 177 L CA 1.733 56.587 54.840 0.023 0.000 0.751 177 L CB -1.937 40.115 42.059 -0.011 0.000 0.889 177 L HN 0.549 nan 8.230 nan 0.000 0.432 178 P HA -0.129 nan 4.420 nan 0.000 0.219 178 P C 1.938 179.248 177.300 0.017 0.000 1.146 178 P CA 1.582 64.682 63.100 0.001 0.000 0.808 178 P CB -0.012 31.688 31.700 0.000 0.000 0.779 179 S N -1.879 113.842 115.700 0.034 0.000 2.395 179 S HA -0.163 4.307 4.470 0.000 0.000 0.225 179 S C 1.947 176.595 174.600 0.080 0.000 1.027 179 S CA 0.677 58.901 58.200 0.040 0.000 0.965 179 S CB -0.971 62.245 63.200 0.026 0.000 0.812 179 S HN 0.273 nan 8.310 nan 0.000 0.482 180 H N 0.412 119.460 119.070 -0.037 0.000 2.421 180 H HA 0.103 4.659 4.556 0.000 0.000 0.298 180 H C 1.397 176.695 175.328 -0.051 0.000 1.087 180 H CA 1.214 57.230 56.048 -0.053 0.000 1.330 180 H CB -0.048 29.669 29.762 -0.075 0.000 1.388 180 H HN 0.356 nan 8.280 nan 0.000 0.526 181 L N 0.950 122.200 121.223 0.045 0.000 2.650 181 L HA 0.009 4.350 4.340 0.000 0.000 0.235 181 L C 1.741 178.621 176.870 0.017 0.000 1.149 181 L CA 0.605 55.429 54.840 -0.026 0.000 0.887 181 L CB 0.063 42.082 42.059 -0.065 0.000 1.021 181 L HN 0.369 nan 8.230 nan 0.000 0.441 182 S N -2.068 113.659 115.700 0.045 0.000 2.619 182 S HA 0.101 4.571 4.470 0.000 0.000 0.238 182 S C 1.891 176.518 174.600 0.045 0.000 1.068 182 S CA -0.609 57.611 58.200 0.033 0.000 0.926 182 S CB 0.149 63.363 63.200 0.022 0.000 0.864 182 S HN 0.196 nan 8.310 nan 0.000 0.493 183 R N 1.557 122.095 120.500 0.064 0.000 2.148 183 R HA 0.136 4.476 4.340 0.000 0.000 0.227 183 R C 1.878 178.226 176.300 0.081 0.000 1.103 183 R CA 1.014 57.149 56.100 0.058 0.000 0.983 183 R CB -0.975 29.350 30.300 0.042 0.000 0.874 183 R HN 0.463 nan 8.270 nan 0.000 0.451 184 V N 0.694 120.671 119.914 0.105 0.000 2.365 184 V HA 0.064 4.184 4.120 0.000 0.000 0.232 184 V C 1.781 177.921 176.094 0.076 0.000 1.065 184 V CA 1.294 63.668 62.300 0.123 0.000 1.054 184 V CB -1.153 30.760 31.823 0.150 0.000 0.685 184 V HN 0.364 nan 8.190 nan 0.000 0.480 193 T N -1.423 112.841 114.554 -0.484 0.000 3.159 193 T HA 0.876 5.226 4.350 0.000 0.000 0.343 193 T C -0.467 174.261 174.700 0.047 0.000 1.364 193 T CA 0.182 62.196 62.100 -0.143 0.000 1.102 193 T CB 0.436 69.254 68.868 -0.083 0.000 1.263 193 T HN 2.089 nan 8.240 nan 0.000 0.477 194 V N 2.843 122.783 119.914 0.043 0.000 2.288 194 V HA 0.711 4.831 4.120 0.000 0.000 0.266 194 V C 0.026 176.146 176.094 0.043 0.000 1.048 194 V CA -0.586 61.750 62.300 0.061 0.000 0.842 194 V CB -0.221 31.618 31.823 0.027 0.000 1.064 194 V HN 0.937 nan 8.190 nan 0.000 0.472 195 N N 3.961 122.706 118.700 0.075 0.000 2.461 195 N HA 0.576 5.316 4.740 0.000 0.000 0.284 195 N C 0.327 175.863 175.510 0.044 0.000 1.049 195 N CA -0.842 52.241 53.050 0.056 0.000 0.889 195 N CB 2.198 40.731 38.487 0.077 0.000 1.365 195 N HN 0.355 nan 8.380 nan 0.000 0.499 196 L N 1.783 123.001 121.223 -0.008 0.000 1.976 196 L HA -0.184 4.157 4.340 0.000 0.000 0.223 196 L C -0.612 176.244 176.870 -0.023 0.000 1.081 196 L CA 2.080 56.893 54.840 -0.045 0.000 0.784 196 L CB -1.664 40.366 42.059 -0.048 0.000 0.896 196 L HN 0.502 nan 8.230 nan 0.000 0.438 197 P HA -0.302 nan 4.420 nan 0.000 0.224 197 P C 1.568 178.890 177.300 0.037 0.000 1.153 197 P CA 2.035 65.142 63.100 0.012 0.000 0.947 197 P CB -0.167 31.555 31.700 0.035 0.000 0.790 198 F N -0.514 119.408 119.950 -0.047 0.000 2.113 198 F HA -0.161 4.366 4.527 0.000 0.000 0.297 198 F C 2.148 177.904 175.800 -0.075 0.000 1.103 198 F CA 1.193 59.169 58.000 -0.039 0.000 1.248 198 F CB -0.967 38.058 39.000 0.040 0.000 0.999 198 F HN -0.291 nan 8.300 nan 0.000 0.475 199 V N 0.221 120.088 119.914 -0.079 0.000 2.220 199 V HA -0.378 3.742 4.120 0.000 0.000 0.246 199 V C 2.457 178.398 176.094 -0.254 0.000 1.049 199 V CA 2.268 64.420 62.300 -0.246 0.000 1.003 199 V CB -0.705 30.928 31.823 -0.317 0.000 0.634 199 V HN 0.370 nan 8.190 nan 0.000 0.444 200 M N -0.350 119.136 119.600 -0.190 0.000 2.116 200 M HA -0.208 4.272 4.480 0.000 0.000 0.255 200 M C 1.887 178.080 176.300 -0.178 0.000 1.075 200 M CA 1.922 57.129 55.300 -0.154 0.000 1.087 200 M CB -0.704 31.828 32.600 -0.114 0.000 1.340 200 M HN 0.193 nan 8.290 nan 0.000 0.402 201 V N -0.786 118.988 119.914 -0.234 0.000 2.270 201 V HA -0.241 3.879 4.120 0.000 0.000 0.245 201 V C 2.230 178.118 176.094 -0.343 0.000 1.043 201 V CA 1.611 63.743 62.300 -0.281 0.000 1.014 201 V CB -0.860 30.782 31.823 -0.302 0.000 0.645 201 V HN 0.484 nan 8.190 nan 0.000 0.447 202 L N 0.496 121.416 121.223 -0.505 0.000 2.021 202 L HA -0.239 4.101 4.340 0.000 0.000 0.215 202 L C 2.659 179.404 176.870 -0.207 0.000 1.074 202 L CA 2.060 56.597 54.840 -0.504 0.000 0.760 202 L CB -0.768 40.906 42.059 -0.641 0.000 0.889 202 L HN 0.278 nan 8.230 nan 0.000 0.433 203 R N -0.675 119.745 120.500 -0.133 0.000 2.080 203 R HA -0.205 4.135 4.340 0.000 0.000 0.236 203 R C 2.087 178.371 176.300 -0.027 0.000 1.137 203 R CA 1.950 58.035 56.100 -0.025 0.000 0.943 203 R CB -0.907 29.379 30.300 -0.022 0.000 0.846 203 R HN 0.528 nan 8.270 nan 0.000 0.431 204 N N 0.132 118.781 118.700 -0.085 0.000 2.018 204 N HA -0.188 4.552 4.740 0.000 0.000 0.196 204 N C 1.861 177.318 175.510 -0.088 0.000 1.043 204 N CA 1.763 54.766 53.050 -0.079 0.000 0.856 204 N CB -0.187 38.232 38.487 -0.113 0.000 1.042 204 N HN -0.045 nan 8.380 nan 0.000 0.423 205 V N 0.438 120.252 119.914 -0.166 0.000 2.231 205 V HA -0.311 3.809 4.120 0.000 0.000 0.250 205 V C 1.720 177.703 176.094 -0.186 0.000 1.058 205 V CA 1.777 63.947 62.300 -0.217 0.000 1.022 205 V CB -0.923 30.694 31.823 -0.344 0.000 0.640 205 V HN 0.347 nan 8.190 nan 0.000 0.445 206 Y N -0.613 119.605 120.300 -0.136 0.000 2.151 206 Y HA -0.248 4.302 4.550 0.000 0.000 0.284 206 Y C 2.430 178.290 175.900 -0.068 0.000 1.166 206 Y CA 1.533 59.575 58.100 -0.097 0.000 1.163 206 Y CB -0.451 37.955 38.460 -0.089 0.000 0.974 206 Y HN 0.112 nan 8.280 nan 0.000 0.511 207 I N -0.374 120.252 120.570 0.095 0.000 2.127 207 I HA -0.382 3.788 4.170 0.000 0.000 0.241 207 I C 2.342 178.477 176.117 0.029 0.000 1.075 207 I CA 1.748 63.081 61.300 0.055 0.000 1.334 207 I CB -1.204 36.816 38.000 0.032 0.000 1.040 207 I HN 0.336 nan 8.210 nan 0.000 0.405 208 M N -0.311 119.286 119.600 -0.005 0.000 2.073 208 M HA -0.291 4.189 4.480 0.000 0.000 0.258 208 M C 2.381 178.659 176.300 -0.037 0.000 1.070 208 M CA 1.788 57.074 55.300 -0.022 0.000 1.103 208 M CB -0.580 31.988 32.600 -0.054 0.000 1.321 208 M HN 0.231 nan 8.290 nan 0.000 0.405 209 L N 0.653 121.835 121.223 -0.067 0.000 1.997 209 L HA -0.343 3.997 4.340 0.000 0.000 0.227 209 L C 2.369 179.231 176.870 -0.013 0.000 1.087 209 L CA 1.952 56.749 54.840 -0.071 0.000 0.797 209 L CB -0.427 41.596 42.059 -0.059 0.000 0.902 209 L HN 0.334 nan 8.230 nan 0.000 0.441 210 I N -0.032 120.554 120.570 0.027 0.000 2.087 210 I HA -0.409 3.761 4.170 0.000 0.000 0.240 210 I C 2.241 178.383 176.117 0.042 0.000 1.054 210 I CA 1.850 63.169 61.300 0.030 0.000 1.311 210 I CB -0.708 37.315 38.000 0.039 0.000 1.024 210 I HN 0.455 nan 8.210 nan 0.000 0.402 211 N N 0.445 119.176 118.700 0.052 0.000 2.192 211 N HA -0.163 4.577 4.740 0.000 0.000 0.188 211 N C 1.778 177.372 175.510 0.140 0.000 1.013 211 N CA 1.962 55.066 53.050 0.090 0.000 0.863 211 N CB -0.662 37.873 38.487 0.079 0.000 0.990 211 N HN 0.418 nan 8.380 nan 0.000 0.430 212 T N 1.666 116.269 114.554 0.082 0.000 2.777 212 T HA 0.050 4.400 4.350 0.000 0.000 0.266 212 T C 2.118 176.936 174.700 0.197 0.000 1.040 212 T CA 0.557 62.725 62.100 0.115 0.000 1.141 212 T CB -0.055 68.782 68.868 -0.053 0.000 0.868 212 T HN 0.203 nan 8.240 nan 0.000 0.444 213 I N 0.836 121.467 120.570 0.103 0.000 2.142 213 I HA -0.147 4.023 4.170 0.000 0.000 0.240 213 I C 2.315 178.501 176.117 0.115 0.000 1.078 213 I CA 1.431 62.782 61.300 0.085 0.000 1.343 213 I CB -0.577 37.432 38.000 0.014 0.000 1.046 213 I HN 0.195 nan 8.210 nan 0.000 0.405 214 I N 0.489 121.119 120.570 0.100 0.000 2.091 214 I HA -0.356 3.814 4.170 0.000 0.000 0.239 214 I C 2.638 178.838 176.117 0.139 0.000 1.061 214 I CA 1.763 63.115 61.300 0.087 0.000 1.317 214 I CB -0.605 37.440 38.000 0.076 0.000 1.031 214 I HN 0.131 nan 8.210 nan 0.000 0.401 215 F N 1.567 121.559 119.950 0.071 0.000 2.063 215 F HA -0.307 4.220 4.527 0.000 0.000 0.298 215 F C 2.190 178.054 175.800 0.106 0.000 1.105 215 F CA 1.804 59.863 58.000 0.098 0.000 1.215 215 F CB -0.391 38.700 39.000 0.152 0.000 0.972 215 F HN -0.080 nan 8.300 nan 0.000 0.483 216 L N 0.644 122.135 121.223 0.446 0.000 2.261 216 L HA -0.203 4.137 4.340 0.000 0.000 0.216 216 L C 2.249 179.188 176.870 0.114 0.000 1.114 216 L CA 1.457 56.490 54.840 0.323 0.000 0.777 216 L CB -1.130 41.134 42.059 0.342 0.000 0.910 216 L HN 0.087 nan 8.230 nan 0.000 0.440 217 K N -1.040 119.397 120.400 0.062 0.000 2.097 217 K HA -0.058 4.263 4.320 0.000 0.000 0.206 217 K C 1.837 178.420 176.600 -0.027 0.000 1.049 217 K CA 1.677 57.973 56.287 0.015 0.000 0.933 217 K CB -0.334 32.169 32.500 0.004 0.000 0.717 217 K HN 0.384 nan 8.250 nan 0.000 0.442 218 T N 0.905 115.405 114.554 -0.089 0.000 3.053 218 T HA 0.070 4.420 4.350 0.000 0.000 0.236 218 T C 0.797 175.399 174.700 -0.164 0.000 0.996 218 T CA 0.003 62.027 62.100 -0.126 0.000 1.185 218 T CB 0.046 68.819 68.868 -0.159 0.000 0.892 218 T HN 0.138 nan 8.240 nan 0.000 0.432 219 N N 2.189 120.706 118.700 -0.305 0.000 2.482 219 N HA 0.232 4.972 4.740 0.000 0.000 0.279 219 N C -0.732 174.715 175.510 -0.106 0.000 1.182 219 N CA -0.443 52.432 53.050 -0.292 0.000 0.969 219 N CB 0.975 39.123 38.487 -0.565 0.000 1.201 219 N HN 0.276 nan 8.380 nan 0.000 0.523 220 N N 0.494 119.169 118.700 -0.040 0.000 2.493 220 N HA 0.060 4.800 4.740 0.000 0.000 0.275 220 N C 1.315 176.872 175.510 0.077 0.000 1.186 220 N CA -0.725 52.339 53.050 0.023 0.000 0.978 220 N CB 1.206 39.641 38.487 -0.087 0.000 1.184 220 N HN 0.669 nan 8.380 nan 0.000 0.487 221 W N 2.597 123.842 121.300 -0.092 0.000 2.364 221 W HA -0.133 4.527 4.660 0.000 0.000 0.281 221 W C 0.607 176.913 176.519 -0.355 0.000 1.219 221 W CA 0.512 57.535 57.345 -0.536 0.000 1.220 221 W CB -0.968 27.943 29.460 -0.915 0.000 1.127 221 W HN 0.570 nan 8.180 nan 0.000 0.556 222 H N 1.926 120.351 119.070 -1.074 0.000 2.787 222 H HA 0.354 4.910 4.556 0.000 0.000 0.302 222 H C 1.411 176.536 175.328 -0.338 0.000 1.098 222 H CA 0.353 55.800 56.048 -1.001 0.000 1.192 222 H CB -0.573 28.464 29.762 -1.207 0.000 1.316 222 H HN 0.158 nan 8.280 nan 0.000 0.590 223 A N -0.238 122.606 122.820 0.040 0.000 3.534 223 A HA 0.142 4.462 4.320 0.000 0.000 0.160 223 A C 2.040 179.721 177.584 0.162 0.000 1.460 223 A CA 0.505 52.620 52.037 0.131 0.000 0.851 223 A CB -1.118 18.069 19.000 0.311 0.000 1.068 223 A HN 0.464 nan 8.150 nan 0.000 0.487 224 G N -1.244 107.662 108.800 0.176 0.000 3.375 224 G HA2 0.060 4.020 3.960 0.000 0.000 0.247 224 G HA3 0.060 4.020 3.960 0.000 0.000 0.247 224 G C 0.797 175.761 174.900 0.106 0.000 1.343 224 G CA 0.110 45.278 45.100 0.114 0.000 1.368 224 G HN 0.592 nan 8.290 nan 0.000 0.549 225 W N 0.948 122.231 121.300 -0.029 0.000 2.335 225 W HA -0.111 4.550 4.660 0.000 0.000 0.311 225 W C 0.829 177.300 176.519 -0.080 0.000 1.213 225 W CA 0.921 58.219 57.345 -0.079 0.000 1.274 225 W CB 0.042 29.386 29.460 -0.193 0.000 1.148 225 W HN 0.254 nan 8.180 nan 0.000 0.498 226 N N 0.242 118.996 118.700 0.091 0.000 2.501 226 N HA -0.078 4.662 4.740 0.000 0.000 0.195 226 N C 1.142 176.597 175.510 -0.091 0.000 1.213 226 N CA 1.568 54.605 53.050 -0.020 0.000 0.864 226 N CB -0.058 38.493 38.487 0.107 0.000 0.999 226 N HN 0.269 nan 8.380 nan 0.000 0.454 227 T N -3.504 110.979 114.554 -0.118 0.000 3.043 227 T HA 0.250 4.600 4.350 0.000 0.000 0.272 227 T C 0.429 175.023 174.700 -0.177 0.000 0.990 227 T CA -0.281 61.755 62.100 -0.107 0.000 0.897 227 T CB 0.166 69.008 68.868 -0.044 0.000 1.111 227 T HN -0.057 nan 8.240 nan 0.000 0.529 228 L N 4.004 125.047 121.223 -0.300 0.000 2.278 228 L HA 0.457 4.797 4.340 0.000 0.000 0.287 228 L C 0.424 177.017 176.870 -0.462 0.000 1.072 228 L CA -0.716 53.897 54.840 -0.378 0.000 0.819 228 L CB 1.093 42.846 42.059 -0.510 0.000 1.176 228 L HN 0.427 nan 8.230 nan 0.000 0.435 229 S N 3.283 118.789 115.700 -0.323 0.000 2.572 229 S HA 0.273 4.744 4.470 0.000 0.000 0.279 229 S C -0.001 174.434 174.600 -0.275 0.000 1.341 229 S CA -0.688 57.364 58.200 -0.248 0.000 1.043 229 S CB 0.481 63.593 63.200 -0.146 0.000 0.887 229 S HN 0.273 nan 8.310 nan 0.000 0.516 230 F N 0.401 120.264 119.950 -0.146 0.000 2.587 230 F HA 0.140 4.667 4.527 0.000 0.000 0.327 230 F C 1.505 177.286 175.800 -0.033 0.000 1.232 230 F CA -0.339 57.601 58.000 -0.101 0.000 1.353 230 F CB 0.234 39.211 39.000 -0.040 0.000 1.156 230 F HN 0.724 nan 8.300 nan 0.000 0.599 231 C N 3.903 123.376 119.300 0.288 0.000 2.464 231 C HA 0.383 4.843 4.460 0.000 0.000 0.370 231 C C -0.141 175.022 174.990 0.288 0.000 1.267 231 C CA -0.743 58.474 59.018 0.332 0.000 1.781 231 C CB -2.212 25.751 27.740 0.371 0.000 2.431 231 C HN 0.831 nan 8.230 nan 0.000 0.556 232 N N 2.799 121.662 118.700 0.271 0.000 2.531 232 N HA 0.470 5.210 4.740 0.000 0.000 0.290 232 N C 0.060 175.663 175.510 0.154 0.000 1.257 232 N CA -0.720 52.436 53.050 0.177 0.000 0.863 232 N CB 0.646 39.211 38.487 0.130 0.000 1.320 232 N HN 0.459 nan 8.380 nan 0.000 0.538 233 D N -0.665 119.784 120.400 0.081 0.000 2.178 233 D HA -0.099 4.541 4.640 0.000 0.000 0.201 233 D C 1.552 177.884 176.300 0.052 0.000 0.980 233 D CA 0.923 54.945 54.000 0.036 0.000 0.842 233 D CB -0.067 40.739 40.800 0.010 0.000 0.948 233 D HN 0.322 nan 8.370 nan 0.000 0.472 234 V N 0.556 120.521 119.914 0.084 0.000 2.295 234 V HA -0.254 3.866 4.120 0.000 0.000 0.246 234 V C 1.970 178.157 176.094 0.156 0.000 1.049 234 V CA 1.453 63.807 62.300 0.090 0.000 1.024 234 V CB -0.678 31.194 31.823 0.083 0.000 0.648 234 V HN 0.275 nan 8.190 nan 0.000 0.447 235 F N 1.066 121.017 119.950 0.002 0.000 2.069 235 F HA -0.243 4.285 4.527 0.000 0.000 0.298 235 F C 2.629 178.424 175.800 -0.009 0.000 1.113 235 F CA 1.845 59.845 58.000 0.000 0.000 1.214 235 F CB -0.059 38.948 39.000 0.012 0.000 0.978 235 F HN 0.017 nan 8.300 nan 0.000 0.474 236 K N -0.145 120.199 120.400 -0.094 0.000 2.113 236 K HA -0.246 4.074 4.320 0.000 0.000 0.208 236 K C 2.015 178.522 176.600 -0.154 0.000 1.047 236 K CA 1.531 57.674 56.287 -0.240 0.000 0.928 236 K CB -0.321 32.080 32.500 -0.164 0.000 0.716 236 K HN 0.359 nan 8.250 nan 0.000 0.446 237 Q N 1.143 120.907 119.800 -0.060 0.000 2.061 237 Q HA -0.165 4.175 4.340 0.000 0.000 0.204 237 Q C 1.954 177.932 176.000 -0.038 0.000 0.984 237 Q CA 1.602 57.382 55.803 -0.039 0.000 0.846 237 Q CB -0.174 28.561 28.738 -0.004 0.000 0.902 237 Q HN 0.349 nan 8.270 nan 0.000 0.421 238 K N 0.381 120.777 120.400 -0.007 0.000 2.032 238 K HA -0.079 4.241 4.320 0.000 0.000 0.209 238 K C 2.247 178.816 176.600 -0.051 0.000 1.048 238 K CA 0.903 57.193 56.287 0.005 0.000 0.927 238 K CB -0.260 32.289 32.500 0.082 0.000 0.712 238 K HN 0.156 nan 8.250 nan 0.000 0.441 239 L N 1.000 122.143 121.223 -0.134 0.000 2.261 239 L HA -0.219 4.121 4.340 0.000 0.000 0.216 239 L C 1.977 178.759 176.870 -0.147 0.000 1.114 239 L CA 1.203 55.931 54.840 -0.187 0.000 0.777 239 L CB -0.291 41.556 42.059 -0.354 0.000 0.910 239 L HN 0.278 nan 8.230 nan 0.000 0.440 240 Q N -1.045 118.685 119.800 -0.116 0.000 2.356 240 Q HA 0.005 4.345 4.340 0.000 0.000 0.205 240 Q C 1.538 177.499 176.000 -0.066 0.000 0.901 240 Q CA 0.313 56.062 55.803 -0.090 0.000 0.938 240 Q CB 0.553 29.247 28.738 -0.073 0.000 1.081 240 Q HN 0.456 nan 8.270 nan 0.000 0.517 241 K N -0.621 119.745 120.400 -0.056 0.000 2.354 241 K HA 0.075 4.395 4.320 0.000 0.000 0.210 241 K C 1.853 178.432 176.600 -0.035 0.000 1.184 241 K CA 0.958 57.221 56.287 -0.040 0.000 0.880 241 K CB 0.406 32.890 32.500 -0.026 0.000 1.328 241 K HN -0.003 nan 8.250 nan 0.000 0.466 242 S N 1.014 116.698 115.700 -0.027 0.000 2.548 242 S HA 0.007 4.477 4.470 0.000 0.000 0.215 242 S C 0.545 175.134 174.600 -0.019 0.000 0.976 242 S CA 0.152 58.341 58.200 -0.018 0.000 0.908 242 S CB 0.135 63.333 63.200 -0.002 0.000 0.781 242 S HN 0.383 nan 8.310 nan 0.000 0.519 243 E N 0.314 120.494 120.200 -0.032 0.000 2.389 243 E HA -0.299 4.051 4.350 0.000 0.000 0.243 243 E C 0.851 177.447 176.600 -0.008 0.000 1.154 243 E CA 0.402 56.785 56.400 -0.029 0.000 0.723 243 E CB -2.240 27.445 29.700 -0.027 0.000 1.261 243 E HN 0.845 nan 8.360 nan 0.000 0.390 244 C N -0.304 118.998 119.300 0.003 0.000 3.617 244 C HA -0.049 4.411 4.460 0.000 0.000 0.295 244 C C 1.563 176.572 174.990 0.031 0.000 1.224 244 C CA 0.211 59.244 59.018 0.025 0.000 1.817 244 C CB -1.116 26.654 27.740 0.050 0.000 2.043 244 C HN 0.600 nan 8.230 nan 0.000 0.427 245 I N 2.827 123.426 120.570 0.049 0.000 2.815 245 I HA -0.171 3.999 4.170 0.000 0.000 0.154 245 I C 0.328 176.466 176.117 0.035 0.000 0.904 245 I CA 1.315 62.645 61.300 0.051 0.000 2.718 245 I CB -1.550 36.475 38.000 0.042 0.000 0.629 245 I HN 0.641 nan 8.210 nan 0.000 0.355 246 K N 6.259 126.682 120.400 0.038 0.000 2.159 246 K HA 0.459 4.779 4.320 0.000 0.000 0.266 246 K C 0.013 176.636 176.600 0.038 0.000 0.975 246 K CA -1.004 55.303 56.287 0.033 0.000 0.865 246 K CB 2.020 34.538 32.500 0.030 0.000 1.087 246 K HN 0.414 nan 8.250 nan 0.000 0.446 247 L N 5.206 126.451 121.223 0.036 0.000 2.477 247 L HA 0.081 4.421 4.340 0.000 0.000 0.272 247 L C -0.284 176.611 176.870 0.041 0.000 1.157 247 L CA 0.305 55.169 54.840 0.040 0.000 0.889 247 L CB -0.025 42.056 42.059 0.036 0.000 1.158 247 L HN 0.644 nan 8.230 nan 0.000 0.473 248 R N 3.063 123.593 120.500 0.049 0.000 2.673 248 R HA 0.363 4.703 4.340 0.000 0.000 0.281 248 R C 0.204 176.535 176.300 0.050 0.000 0.991 248 R CA -0.978 55.150 56.100 0.048 0.000 0.896 248 R CB 1.293 31.623 30.300 0.050 0.000 1.201 248 R HN 0.436 nan 8.270 nan 0.000 0.457 249 E N 1.124 121.348 120.200 0.041 0.000 2.119 249 E HA -0.188 4.162 4.350 0.000 0.000 0.221 249 E C 0.389 177.012 176.600 0.039 0.000 1.062 249 E CA 1.718 58.139 56.400 0.035 0.000 0.894 249 E CB -0.121 29.596 29.700 0.029 0.000 0.785 249 E HN 0.384 nan 8.360 nan 0.000 0.472 250 V N 3.902 123.842 119.914 0.043 0.000 2.284 250 V HA 0.173 4.293 4.120 0.000 0.000 0.274 250 V C -2.072 174.072 176.094 0.083 0.000 1.023 250 V CA -1.344 60.984 62.300 0.047 0.000 0.808 250 V CB 1.429 33.268 31.823 0.025 0.000 1.035 250 V HN 0.119 nan 8.190 nan 0.000 0.445 251 P HA 0.320 nan 4.420 nan 0.000 0.271 251 P C 0.005 177.504 177.300 0.333 0.000 1.218 251 P CA 0.211 63.438 63.100 0.210 0.000 0.780 251 P CB 1.634 33.485 31.700 0.252 0.000 0.901 252 G N 1.504 110.488 108.800 0.307 0.000 2.511 252 G HA2 0.304 4.264 3.960 0.000 0.000 0.318 252 G HA3 0.304 4.264 3.960 0.000 0.000 0.318 252 G C 0.873 175.933 174.900 0.267 0.000 1.210 252 G CA -0.706 44.615 45.100 0.368 0.000 0.969 252 G HN 0.404 nan 8.290 nan 0.000 0.484 253 I N 0.641 121.370 120.570 0.265 0.000 2.181 253 I HA -0.184 3.986 4.170 0.000 0.000 0.247 253 I C 2.634 178.681 176.117 -0.117 0.000 1.081 253 I CA 1.806 62.987 61.300 -0.197 0.000 1.340 253 I CB -0.312 37.693 38.000 0.008 0.000 1.036 253 I HN 0.749 nan 8.210 nan 0.000 0.417 254 E N -0.507 119.672 120.200 -0.037 0.000 2.511 254 E HA -0.141 4.209 4.350 0.000 0.000 0.196 254 E C 0.628 177.215 176.600 -0.021 0.000 1.066 254 E CA 0.618 56.983 56.400 -0.059 0.000 0.871 254 E CB -0.370 29.280 29.700 -0.084 0.000 0.863 254 E HN 0.525 nan 8.360 nan 0.000 0.520 255 D N 1.548 121.952 120.400 0.007 0.000 2.369 255 D HA 0.018 4.658 4.640 0.000 0.000 0.211 255 D C 0.976 177.291 176.300 0.026 0.000 1.077 255 D CA 0.500 54.523 54.000 0.038 0.000 0.842 255 D CB 0.694 41.535 40.800 0.067 0.000 0.947 255 D HN 0.326 nan 8.370 nan 0.000 0.509 256 T N -2.375 112.166 114.554 -0.020 0.000 2.920 256 T HA 0.346 4.696 4.350 0.000 0.000 0.292 256 T C 1.449 176.117 174.700 -0.053 0.000 1.093 256 T CA -0.566 61.505 62.100 -0.049 0.000 0.944 256 T CB 0.615 69.417 68.868 -0.110 0.000 1.605 256 T HN -0.146 nan 8.240 nan 0.000 0.590 257 L N -0.952 120.165 121.223 -0.177 0.000 2.477 257 L HA 0.249 4.589 4.340 0.000 0.000 0.220 257 L C 2.080 178.828 176.870 -0.203 0.000 1.106 257 L CA 0.289 54.991 54.840 -0.230 0.000 0.851 257 L CB -0.346 41.490 42.059 -0.371 0.000 0.994 257 L HN 0.511 nan 8.230 nan 0.000 0.462 258 F N 0.448 120.402 119.950 0.006 0.000 2.451 258 F HA -0.112 4.415 4.527 0.000 0.000 0.299 258 F C 2.481 178.330 175.800 0.083 0.000 1.101 258 F CA 0.886 58.958 58.000 0.119 0.000 1.436 258 F CB -0.650 38.442 39.000 0.154 0.000 1.074 258 F HN 0.033 nan 8.300 nan 0.000 0.553 259 A N -0.632 122.280 122.820 0.153 0.000 2.015 259 A HA -0.042 4.279 4.320 0.000 0.000 0.219 259 A C 2.168 179.875 177.584 0.204 0.000 1.163 259 A CA 1.521 53.605 52.037 0.078 0.000 0.646 259 A CB -0.756 18.279 19.000 0.059 0.000 0.806 259 A HN 0.191 nan 8.150 nan 0.000 0.448 260 V N -0.692 119.343 119.914 0.201 0.000 3.590 260 V HA 0.093 4.213 4.120 0.000 0.000 0.265 260 V C 1.883 178.029 176.094 0.085 0.000 1.239 260 V CA 0.638 63.048 62.300 0.184 0.000 1.117 260 V CB -0.026 31.836 31.823 0.066 0.000 0.818 260 V HN 0.526 nan 8.190 nan 0.000 0.451 261 L N -0.210 121.084 121.223 0.118 0.000 2.529 261 L HA 0.174 4.515 4.340 0.000 0.000 0.223 261 L C 1.305 178.363 176.870 0.313 0.000 1.113 261 L CA 0.143 55.078 54.840 0.157 0.000 0.861 261 L CB 0.014 42.190 42.059 0.195 0.000 1.012 261 L HN 0.110 nan 8.230 nan 0.000 0.461 262 K N 2.270 122.799 120.400 0.214 0.000 2.095 262 K HA 0.208 4.528 4.320 0.000 0.000 0.258 262 K C -0.886 175.864 176.600 0.250 0.000 1.120 262 K CA 0.449 56.740 56.287 0.006 0.000 1.026 262 K CB -0.629 31.470 32.500 -0.669 0.000 1.256 262 K HN 0.106 nan 8.250 nan 0.000 0.360 263 L N 5.950 127.382 121.223 0.349 0.000 2.346 263 L HA 0.393 4.733 4.340 0.000 0.000 0.276 263 L C -1.638 175.425 176.870 0.321 0.000 1.006 263 L CA -2.618 52.404 54.840 0.302 0.000 0.817 263 L CB 1.942 44.059 42.059 0.097 0.000 1.272 263 L HN 0.348 nan 8.230 nan 0.000 0.421 264 P HA -0.165 nan 4.420 nan 0.000 0.217 264 P C 0.713 178.061 177.300 0.079 0.000 1.148 264 P CA 1.107 64.187 63.100 -0.034 0.000 0.828 264 P CB 0.333 31.915 31.700 -0.197 0.000 0.783 265 E N -1.174 119.084 120.200 0.098 0.000 2.409 265 E HA -0.049 4.301 4.350 0.000 0.000 0.198 265 E C 1.454 178.163 176.600 0.182 0.000 1.024 265 E CA 0.715 57.178 56.400 0.106 0.000 0.861 265 E CB -0.568 29.172 29.700 0.066 0.000 0.788 265 E HN 0.305 nan 8.360 nan 0.000 0.521 266 L N -0.837 120.529 121.223 0.237 0.000 2.664 266 L HA 0.230 4.570 4.340 0.000 0.000 0.233 266 L C 0.164 177.308 176.870 0.456 0.000 1.113 266 L CA -0.309 54.768 54.840 0.396 0.000 0.896 266 L CB 0.541 42.770 42.059 0.283 0.000 1.163 266 L HN 0.099 nan 8.230 nan 0.000 0.497 267 C N -0.234 119.271 119.300 0.342 0.000 2.401 267 C HA 0.770 5.230 4.460 0.000 0.000 0.356 267 C C 1.202 176.294 174.990 0.171 0.000 1.192 267 C CA -0.883 58.320 59.018 0.309 0.000 2.028 267 C CB 1.142 29.133 27.740 0.419 0.000 2.344 267 C HN 0.426 nan 8.230 nan 0.000 0.525 268 G N -0.382 108.486 108.800 0.114 0.000 2.583 268 G HA2 0.342 4.302 3.960 0.000 0.000 0.280 268 G HA3 0.342 4.302 3.960 0.000 0.000 0.280 268 G C 0.693 175.583 174.900 -0.016 0.000 1.376 268 G CA -0.006 45.091 45.100 -0.004 0.000 1.043 268 G HN 0.853 nan 8.290 nan 0.000 0.538 269 E N -0.800 119.319 120.200 -0.135 0.000 2.035 269 E HA -0.197 4.153 4.350 0.000 0.000 0.204 269 E C 2.034 178.718 176.600 0.139 0.000 1.025 269 E CA 1.559 57.916 56.400 -0.071 0.000 0.835 269 E CB -0.305 29.260 29.700 -0.224 0.000 0.764 269 E HN 0.532 nan 8.360 nan 0.000 0.457 270 F N -0.453 119.540 119.950 0.071 0.000 2.494 270 F HA 0.008 4.535 4.527 0.000 0.000 0.298 270 F C 1.588 177.468 175.800 0.133 0.000 1.106 270 F CA 0.117 58.169 58.000 0.087 0.000 1.452 270 F CB 0.059 39.109 39.000 0.083 0.000 1.085 270 F HN 0.398 nan 8.300 nan 0.000 0.569 271 G N 0.780 109.766 108.800 0.309 0.000 2.140 271 G HA2 -0.236 3.724 3.960 0.000 0.000 0.211 271 G HA3 -0.236 3.724 3.960 0.000 0.000 0.211 271 G C -0.499 174.654 174.900 0.422 0.000 1.013 271 G CA -0.619 44.702 45.100 0.368 0.000 0.705 271 G HN 0.287 nan 8.290 nan 0.000 0.508 272 N N -0.074 118.831 118.700 0.342 0.000 2.405 272 N HA 0.455 5.195 4.740 0.000 0.000 0.299 272 N C 0.249 175.955 175.510 0.327 0.000 1.075 272 N CA -0.600 52.657 53.050 0.345 0.000 0.884 272 N CB 1.899 40.545 38.487 0.266 0.000 1.194 272 N HN 0.387 nan 8.380 nan 0.000 0.491 273 I N 2.736 123.532 120.570 0.377 0.000 2.587 273 I HA -0.009 4.161 4.170 0.000 0.000 0.284 273 I C -0.249 175.970 176.117 0.169 0.000 1.134 273 I CA -0.478 61.018 61.300 0.327 0.000 1.410 273 I CB 0.319 38.480 38.000 0.267 0.000 1.392 273 I HN 0.297 nan 8.210 nan 0.000 0.545 274 L N 10.480 131.777 121.223 0.123 0.000 2.543 274 L HA 0.011 4.351 4.340 0.000 0.000 0.285 274 L C -1.446 175.287 176.870 -0.228 0.000 1.236 274 L CA -0.190 54.586 54.840 -0.107 0.000 0.871 274 L CB -0.409 41.477 42.059 -0.288 0.000 1.121 274 L HN 0.551 nan 8.230 nan 0.000 0.501 275 P HA -0.284 nan 4.420 nan 0.000 0.212 275 P C 1.794 178.670 177.300 -0.708 0.000 1.128 275 P CA 1.617 64.455 63.100 -0.436 0.000 0.961 275 P CB 0.055 31.468 31.700 -0.479 0.000 0.782 276 L N -2.539 118.155 121.223 -0.882 0.000 1.997 276 L HA -0.230 4.110 4.340 0.000 0.000 0.216 276 L C 2.675 179.324 176.870 -0.368 0.000 1.074 276 L CA 1.981 56.328 54.840 -0.821 0.000 0.763 276 L CB -1.191 40.370 42.059 -0.830 0.000 0.890 276 L HN 0.161 nan 8.230 nan 0.000 0.434 277 W N -0.518 120.538 121.300 -0.407 0.000 2.331 277 W HA -0.262 4.398 4.660 0.000 0.000 0.291 277 W C 2.607 178.664 176.519 -0.769 0.000 1.214 277 W CA -0.038 56.929 57.345 -0.629 0.000 1.228 277 W CB -0.357 28.958 29.460 -0.240 0.000 1.135 277 W HN 0.244 nan 8.180 nan 0.000 0.537 278 A N 0.427 123.126 122.820 -0.202 0.000 1.832 278 A HA -0.197 4.123 4.320 0.000 0.000 0.214 278 A C 1.471 179.021 177.584 -0.056 0.000 1.200 278 A CA 1.512 53.472 52.037 -0.129 0.000 0.610 278 A CB -1.503 17.595 19.000 0.163 0.000 0.842 278 A HN 0.325 nan 8.150 nan 0.000 0.444 279 W N 0.031 121.238 121.300 -0.155 0.000 2.290 279 W HA -0.194 4.466 4.660 0.000 0.000 0.311 279 W C 2.488 178.877 176.519 -0.217 0.000 1.238 279 W CA 0.856 58.131 57.345 -0.116 0.000 1.255 279 W CB -1.594 27.822 29.460 -0.073 0.000 1.145 279 W HN 0.405 nan 8.180 nan 0.000 0.506 280 G N -0.314 108.363 108.800 -0.205 0.000 2.459 280 G HA2 -0.272 3.688 3.960 0.000 0.000 0.217 280 G HA3 -0.272 3.688 3.960 0.000 0.000 0.217 280 G C 1.529 176.186 174.900 -0.406 0.000 1.183 280 G CA 1.625 46.447 45.100 -0.462 0.000 0.776 280 G HN 0.021 nan 8.290 nan 0.000 0.552 281 M N 0.282 119.457 119.600 -0.709 0.000 2.108 281 M HA -0.132 4.348 4.480 0.000 0.000 0.257 281 M C 2.317 178.372 176.300 -0.408 0.000 1.071 281 M CA 1.582 56.477 55.300 -0.675 0.000 1.093 281 M CB -0.969 30.610 32.600 -1.702 0.000 1.345 281 M HN 0.233 nan 8.290 nan 0.000 0.403 282 E N 0.671 120.716 120.200 -0.258 0.000 2.033 282 E HA -0.174 4.176 4.350 0.000 0.000 0.199 282 E C 2.003 178.627 176.600 0.041 0.000 1.011 282 E CA 2.776 59.187 56.400 0.018 0.000 0.815 282 E CB -0.394 29.362 29.700 0.094 0.000 0.755 282 E HN 0.660 nan 8.360 nan 0.000 0.451 283 T N -0.685 113.889 114.554 0.034 0.000 2.788 283 T HA -0.176 4.174 4.350 0.000 0.000 0.268 283 T C 2.052 176.792 174.700 0.067 0.000 1.044 283 T CA 1.368 63.504 62.100 0.061 0.000 1.139 283 T CB -0.551 68.365 68.868 0.079 0.000 0.867 283 T HN 0.258 nan 8.240 nan 0.000 0.454 284 L N 0.779 122.042 121.223 0.067 0.000 2.083 284 L HA -0.087 4.253 4.340 0.000 0.000 0.209 284 L C 2.535 179.445 176.870 0.068 0.000 1.083 284 L CA 1.624 56.500 54.840 0.060 0.000 0.752 284 L CB -0.492 41.609 42.059 0.071 0.000 0.899 284 L HN 0.267 nan 8.230 nan 0.000 0.433 285 S N 0.349 116.121 115.700 0.120 0.000 2.345 285 S HA -0.156 4.314 4.470 0.000 0.000 0.220 285 S C 1.644 176.328 174.600 0.140 0.000 1.031 285 S CA 1.384 59.709 58.200 0.207 0.000 0.996 285 S CB -0.553 62.824 63.200 0.294 0.000 0.882 285 S HN 0.494 nan 8.310 nan 0.000 0.445 286 N N 1.030 119.797 118.700 0.112 0.000 2.069 286 N HA -0.169 4.571 4.740 0.000 0.000 0.196 286 N C 1.916 177.468 175.510 0.071 0.000 1.024 286 N CA 1.386 54.488 53.050 0.086 0.000 0.869 286 N CB -1.052 37.477 38.487 0.071 0.000 1.035 286 N HN 0.516 nan 8.380 nan 0.000 0.434 287 C N 0.034 119.369 119.300 0.059 0.000 2.548 287 C HA -0.004 4.456 4.460 0.000 0.000 0.284 287 C C 2.575 177.574 174.990 0.015 0.000 1.252 287 C CA 0.371 59.411 59.018 0.037 0.000 1.725 287 C CB -1.223 26.528 27.740 0.018 0.000 2.098 287 C HN 0.385 nan 8.230 nan 0.000 0.471 288 L N 1.415 122.639 121.223 0.002 0.000 2.089 288 L HA -0.157 4.183 4.340 0.000 0.000 0.213 288 L C 2.774 179.658 176.870 0.023 0.000 1.079 288 L CA 2.285 57.117 54.840 -0.013 0.000 0.758 288 L CB -1.122 40.933 42.059 -0.007 0.000 0.891 288 L HN 0.487 nan 8.230 nan 0.000 0.433 289 R N -1.231 119.308 120.500 0.065 0.000 2.120 289 R HA -0.121 4.220 4.340 0.000 0.000 0.234 289 R C 2.227 178.553 176.300 0.043 0.000 1.123 289 R CA 1.375 57.517 56.100 0.072 0.000 0.975 289 R CB -0.045 30.314 30.300 0.098 0.000 0.866 289 R HN 0.321 nan 8.270 nan 0.000 0.446 290 S N 0.430 116.154 115.700 0.040 0.000 2.402 290 S HA -0.047 4.424 4.470 0.000 0.000 0.229 290 S C 0.803 175.420 174.600 0.029 0.000 1.021 290 S CA 0.746 58.971 58.200 0.041 0.000 0.974 290 S CB -0.083 63.152 63.200 0.057 0.000 0.800 290 S HN 0.289 nan 8.310 nan 0.000 0.484 291 M N 1.909 121.512 119.600 0.006 0.000 2.252 291 M HA 0.063 4.543 4.480 0.000 0.000 0.333 291 M C -0.329 175.943 176.300 -0.047 0.000 1.111 291 M CA 0.344 55.635 55.300 -0.015 0.000 1.140 291 M CB 0.322 32.885 32.600 -0.061 0.000 1.538 291 M HN -0.069 nan 8.290 nan 0.000 0.448 292 S N 4.340 120.002 115.700 -0.063 0.000 2.474 292 S HA 0.381 4.851 4.470 0.000 0.000 0.320 292 S C -2.319 172.049 174.600 -0.387 0.000 1.067 292 S CA -1.269 56.806 58.200 -0.208 0.000 1.127 292 S CB 0.281 63.411 63.200 -0.116 0.000 0.971 292 S HN 0.423 nan 8.310 nan 0.000 0.472 293 P HA 0.388 nan 4.420 nan 0.000 0.276 293 P C -1.085 175.852 177.300 -0.606 0.000 1.235 293 P CA -0.228 62.662 63.100 -0.350 0.000 0.772 293 P CB 0.297 31.891 31.700 -0.177 0.000 0.871 294 F N 1.106 121.068 119.950 0.020 0.000 2.591 294 F HA 0.334 4.861 4.527 0.000 0.000 0.309 294 F C -0.173 175.626 175.800 -0.002 0.000 1.098 294 F CA -1.177 56.828 58.000 0.008 0.000 0.937 294 F CB 2.340 41.341 39.000 0.001 0.000 1.250 294 F HN -0.024 nan 8.300 nan 0.000 0.447 295 V N 4.259 124.298 119.914 0.209 0.000 2.417 295 V HA 0.471 4.592 4.120 0.000 0.000 0.291 295 V C -0.785 175.348 176.094 0.065 0.000 1.024 295 V CA -0.694 61.664 62.300 0.097 0.000 0.861 295 V CB 1.938 33.800 31.823 0.066 0.000 0.985 295 V HN 0.601 nan 8.190 nan 0.000 0.436 296 L N 4.485 125.720 121.223 0.021 0.000 2.349 296 L HA 0.618 4.958 4.340 0.000 0.000 0.278 296 L C 0.048 176.907 176.870 -0.017 0.000 0.996 296 L CA -0.121 54.714 54.840 -0.007 0.000 0.825 296 L CB 2.031 44.068 42.059 -0.037 0.000 1.243 296 L HN 0.672 nan 8.230 nan 0.000 0.412 297 S N 4.925 120.621 115.700 -0.006 0.000 2.499 297 S HA 0.388 4.859 4.470 0.000 0.000 0.275 297 S C 0.502 175.097 174.600 -0.008 0.000 1.257 297 S CA -0.561 57.635 58.200 -0.007 0.000 1.050 297 S CB 0.566 63.772 63.200 0.009 0.000 0.937 297 S HN 0.724 nan 8.310 nan 0.000 0.490 298 L N 3.763 124.972 121.223 -0.024 0.000 2.791 298 L HA 0.335 4.675 4.340 0.000 0.000 0.239 298 L C 0.678 177.537 176.870 -0.018 0.000 1.203 298 L CA -0.007 54.818 54.840 -0.025 0.000 1.002 298 L CB -0.068 41.962 42.059 -0.048 0.000 1.295 298 L HN 0.593 nan 8.230 nan 0.000 0.504 299 E N 2.746 122.943 120.200 -0.005 0.000 2.110 299 E HA 0.144 4.494 4.350 0.000 0.000 0.300 299 E C -0.217 176.389 176.600 0.009 0.000 1.278 299 E CA -0.031 56.369 56.400 -0.000 0.000 1.365 299 E CB -0.028 29.676 29.700 0.006 0.000 1.283 299 E HN 0.502 nan 8.360 nan 0.000 0.490 300 Q N -0.862 118.934 119.800 -0.006 0.000 3.104 300 Q HA 0.110 4.450 4.340 0.000 0.000 0.331 300 Q C -0.967 174.994 176.000 -0.065 0.000 0.844 300 Q CA -0.964 54.822 55.803 -0.029 0.000 0.870 300 Q CB -0.527 28.227 28.738 0.027 0.000 1.484 300 Q HN 0.165 nan 8.270 nan 0.000 0.489 301 T N -1.930 112.532 114.554 -0.154 0.000 2.928 301 T HA 0.193 4.543 4.350 0.000 0.000 0.305 301 T C -1.923 172.733 174.700 -0.074 0.000 1.035 301 T CA -0.464 61.549 62.100 -0.146 0.000 1.145 301 T CB 0.307 69.032 68.868 -0.239 0.000 0.963 301 T HN 0.386 nan 8.240 nan 0.000 0.545 302 P HA -0.174 nan 4.420 nan 0.000 0.217 302 P C 1.633 178.929 177.300 -0.008 0.000 1.148 302 P CA 1.062 64.140 63.100 -0.038 0.000 0.834 302 P CB 0.054 31.711 31.700 -0.071 0.000 0.783 303 Q N -1.641 118.154 119.800 -0.007 0.000 2.030 303 Q HA -0.205 4.135 4.340 0.000 0.000 0.204 303 Q C 2.171 178.300 176.000 0.215 0.000 0.986 303 Q CA 1.720 57.566 55.803 0.073 0.000 0.843 303 Q CB -1.034 27.767 28.738 0.106 0.000 0.904 303 Q HN 0.527 nan 8.270 nan 0.000 0.420 304 H N -0.847 118.249 119.070 0.044 0.000 2.293 304 H HA -0.122 4.434 4.556 0.000 0.000 0.300 304 H C 1.962 177.321 175.328 0.052 0.000 1.082 304 H CA 0.500 56.581 56.048 0.055 0.000 1.308 304 H CB -0.061 29.722 29.762 0.035 0.000 1.375 304 H HN 0.371 nan 8.280 nan 0.000 0.495 305 A N 1.464 124.382 122.820 0.163 0.000 1.896 305 A HA -0.301 4.019 4.320 0.000 0.000 0.220 305 A C 2.601 180.221 177.584 0.060 0.000 1.206 305 A CA 2.193 54.274 52.037 0.072 0.000 0.647 305 A CB -1.105 17.911 19.000 0.027 0.000 0.828 305 A HN 0.519 nan 8.150 nan 0.000 0.455 306 A N -1.436 121.450 122.820 0.110 0.000 1.898 306 A HA -0.159 4.161 4.320 0.000 0.000 0.216 306 A C 2.201 180.000 177.584 0.359 0.000 1.181 306 A CA 1.758 53.923 52.037 0.214 0.000 0.620 306 A CB -0.558 18.625 19.000 0.306 0.000 0.819 306 A HN 0.692 nan 8.150 nan 0.000 0.442 307 Q N -0.343 119.644 119.800 0.311 0.000 2.084 307 Q HA -0.252 4.088 4.340 0.000 0.000 0.202 307 Q C 2.061 178.178 176.000 0.195 0.000 0.978 307 Q CA 1.947 57.949 55.803 0.331 0.000 0.844 307 Q CB -0.181 28.688 28.738 0.218 0.000 0.898 307 Q HN 0.800 nan 8.270 nan 0.000 0.426 308 E N -0.093 120.168 120.200 0.102 0.000 2.038 308 E HA -0.240 4.110 4.350 0.000 0.000 0.195 308 E C 2.045 178.644 176.600 -0.003 0.000 1.000 308 E CA 1.268 57.686 56.400 0.031 0.000 0.803 308 E CB -0.227 29.481 29.700 0.013 0.000 0.750 308 E HN 0.371 nan 8.360 nan 0.000 0.448 309 L N 1.847 123.042 121.223 -0.046 0.000 2.137 309 L HA -0.239 4.102 4.340 0.000 0.000 0.213 309 L C 2.239 179.050 176.870 -0.097 0.000 1.085 309 L CA 2.094 56.826 54.840 -0.181 0.000 0.760 309 L CB -0.537 41.253 42.059 -0.449 0.000 0.893 309 L HN 0.081 nan 8.230 nan 0.000 0.434 310 K N -1.015 119.465 120.400 0.133 0.000 2.057 310 K HA -0.193 4.127 4.320 0.000 0.000 0.207 310 K C 2.040 178.661 176.600 0.035 0.000 1.049 310 K CA 1.807 58.214 56.287 0.199 0.000 0.931 310 K CB -0.357 32.296 32.500 0.254 0.000 0.714 310 K HN 0.621 nan 8.250 nan 0.000 0.440 311 T N -0.464 114.097 114.554 0.012 0.000 2.897 311 T HA -0.115 4.235 4.350 0.000 0.000 0.271 311 T C 1.677 176.336 174.700 -0.068 0.000 1.084 311 T CA 0.947 63.033 62.100 -0.022 0.000 1.123 311 T CB -0.084 68.774 68.868 -0.016 0.000 0.865 311 T HN 0.102 nan 8.240 nan 0.000 0.496 312 L N 0.315 121.458 121.223 -0.134 0.000 2.270 312 L HA 0.374 4.714 4.340 0.000 0.000 0.210 312 L C 2.462 179.157 176.870 -0.292 0.000 1.104 312 L CA 0.683 55.352 54.840 -0.286 0.000 0.804 312 L CB -0.699 41.077 42.059 -0.471 0.000 0.937 312 L HN 0.274 nan 8.230 nan 0.000 0.450 313 L N 0.700 121.826 121.223 -0.162 0.000 2.064 313 L HA -0.230 4.110 4.340 0.000 0.000 0.216 313 L C -0.191 176.631 176.870 -0.080 0.000 1.077 313 L CA 1.635 56.410 54.840 -0.108 0.000 0.766 313 L CB -2.142 39.937 42.059 0.033 0.000 0.890 313 L HN 0.314 nan 8.230 nan 0.000 0.435 314 P HA -0.150 nan 4.420 nan 0.000 0.226 314 P C 1.124 178.440 177.300 0.027 0.000 1.153 314 P CA 1.216 64.346 63.100 0.051 0.000 0.777 314 P CB 0.087 31.820 31.700 0.053 0.000 0.794 315 Q N -1.093 118.694 119.800 -0.023 0.000 2.402 315 Q HA 0.171 4.511 4.340 0.000 0.000 0.206 315 Q C 1.127 177.252 176.000 0.209 0.000 0.919 315 Q CA 0.130 55.978 55.803 0.076 0.000 0.923 315 Q CB -0.106 28.681 28.738 0.082 0.000 1.048 315 Q HN 0.354 nan 8.270 nan 0.000 0.515 316 M N 0.994 120.632 119.600 0.063 0.000 2.240 316 M HA 0.091 4.571 4.480 0.000 0.000 0.333 316 M C 0.031 176.404 176.300 0.122 0.000 1.110 316 M CA 0.333 55.754 55.300 0.201 0.000 1.173 316 M CB 0.728 33.337 32.600 0.015 0.000 1.458 316 M HN -0.164 nan 8.290 nan 0.000 0.458 317 T N 3.950 118.595 114.554 0.153 0.000 2.794 317 T HA 0.365 4.715 4.350 0.000 0.000 0.296 317 T C -2.246 172.477 174.700 0.039 0.000 0.949 317 T CA -0.939 61.211 62.100 0.084 0.000 1.101 317 T CB 0.296 69.217 68.868 0.088 0.000 0.905 317 T HN 0.433 nan 8.240 nan 0.000 0.516 318 P HA 0.648 nan 4.420 nan 0.000 0.287 318 P C -1.423 175.896 177.300 0.032 0.000 1.270 318 P CA -0.732 62.359 63.100 -0.015 0.000 0.844 318 P CB 1.443 33.124 31.700 -0.031 0.000 1.068 319 A N 2.302 125.146 122.820 0.040 0.000 2.386 319 A HA 0.657 4.977 4.320 0.000 0.000 0.308 319 A C -0.612 177.008 177.584 0.059 0.000 1.128 319 A CA -0.740 51.332 52.037 0.059 0.000 0.789 319 A CB 0.926 19.972 19.000 0.077 0.000 1.325 319 A HN 0.550 nan 8.150 nan 0.000 0.437 320 N N 0.838 119.574 118.700 0.060 0.000 2.399 320 N HA 0.695 5.435 4.740 0.000 0.000 0.295 320 N C -0.675 174.875 175.510 0.067 0.000 1.048 320 N CA -0.154 52.931 53.050 0.057 0.000 0.886 320 N CB 1.637 40.152 38.487 0.047 0.000 1.185 320 N HN 0.858 nan 8.380 nan 0.000 0.487 321 M N -1.587 118.057 119.600 0.074 0.000 2.520 321 M HA 0.422 4.902 4.480 0.000 0.000 0.280 321 M C -0.566 175.787 176.300 0.089 0.000 1.232 321 M CA -0.825 54.530 55.300 0.091 0.000 0.892 321 M CB 1.987 34.667 32.600 0.135 0.000 1.728 321 M HN 0.239 nan 8.290 nan 0.000 0.475 322 S N 1.369 117.121 115.700 0.086 0.000 2.563 322 S HA 0.038 4.508 4.470 0.000 0.000 0.294 322 S C 1.088 175.755 174.600 0.110 0.000 1.279 322 S CA 0.630 58.878 58.200 0.079 0.000 1.069 322 S CB 0.671 63.913 63.200 0.069 0.000 0.828 322 S HN 0.873 nan 8.310 nan 0.000 0.497 323 S N 4.270 120.019 115.700 0.082 0.000 2.370 323 S HA -0.088 4.382 4.470 0.000 0.000 0.226 323 S C 2.013 176.702 174.600 0.149 0.000 1.033 323 S CA 1.969 60.225 58.200 0.093 0.000 1.011 323 S CB -1.112 62.114 63.200 0.043 0.000 0.852 323 S HN 0.978 nan 8.310 nan 0.000 0.457 324 G N 0.912 109.775 108.800 0.105 0.000 2.459 324 G HA2 -0.120 3.840 3.960 0.000 0.000 0.217 324 G HA3 -0.120 3.840 3.960 0.000 0.000 0.217 324 G C 1.736 176.703 174.900 0.112 0.000 1.183 324 G CA 1.155 46.313 45.100 0.097 0.000 0.776 324 G HN 0.741 nan 8.290 nan 0.000 0.552 325 A N 0.541 123.427 122.820 0.110 0.000 1.892 325 A HA -0.160 4.160 4.320 0.000 0.000 0.218 325 A C 2.185 179.840 177.584 0.118 0.000 1.188 325 A CA 1.803 53.897 52.037 0.095 0.000 0.631 325 A CB -0.981 18.073 19.000 0.091 0.000 0.822 325 A HN 0.648 nan 8.150 nan 0.000 0.447 326 W N 1.427 122.736 121.300 0.014 0.000 2.321 326 W HA -0.237 4.423 4.660 0.000 0.000 0.306 326 W C 1.585 178.112 176.519 0.013 0.000 1.217 326 W CA 2.171 59.525 57.345 0.016 0.000 1.257 326 W CB -0.571 28.902 29.460 0.021 0.000 1.145 326 W HN 0.424 nan 8.180 nan 0.000 0.509 327 N N 0.832 119.626 118.700 0.156 0.000 2.166 327 N HA -0.179 4.562 4.740 0.000 0.000 0.186 327 N C 1.841 177.318 175.510 -0.056 0.000 1.019 327 N CA 1.976 55.056 53.050 0.050 0.000 0.856 327 N CB -0.668 37.891 38.487 0.118 0.000 0.993 327 N HN 0.311 nan 8.380 nan 0.000 0.426 328 I N 0.719 121.269 120.570 -0.032 0.000 2.110 328 I HA -0.250 3.920 4.170 0.000 0.000 0.236 328 I C 2.338 178.392 176.117 -0.106 0.000 1.068 328 I CA 0.528 61.800 61.300 -0.047 0.000 1.333 328 I CB -0.350 37.640 38.000 -0.016 0.000 1.054 328 I HN 0.026 nan 8.210 nan 0.000 0.402 329 L N 1.346 122.488 121.223 -0.134 0.000 2.030 329 L HA -0.330 4.010 4.340 0.000 0.000 0.222 329 L C 2.429 179.147 176.870 -0.253 0.000 1.082 329 L CA 2.062 56.789 54.840 -0.188 0.000 0.785 329 L CB -0.772 41.145 42.059 -0.237 0.000 0.895 329 L HN 0.139 nan 8.230 nan 0.000 0.439 330 K N -0.771 119.401 120.400 -0.381 0.000 2.044 330 K HA -0.273 4.047 4.320 0.000 0.000 0.210 330 K C 2.136 178.625 176.600 -0.186 0.000 1.049 330 K CA 1.978 58.055 56.287 -0.350 0.000 0.927 330 K CB -0.393 31.881 32.500 -0.377 0.000 0.713 330 K HN 0.585 nan 8.250 nan 0.000 0.443 331 E N 1.213 121.331 120.200 -0.135 0.000 2.051 331 E HA -0.197 4.153 4.350 0.000 0.000 0.192 331 E C 2.124 178.680 176.600 -0.074 0.000 0.991 331 E CA 1.054 57.405 56.400 -0.081 0.000 0.799 331 E CB -0.020 29.646 29.700 -0.055 0.000 0.748 331 E HN 0.244 nan 8.360 nan 0.000 0.449 332 L N 0.445 121.619 121.223 -0.081 0.000 1.994 332 L HA -0.193 4.148 4.340 0.000 0.000 0.208 332 L C 2.707 179.534 176.870 -0.073 0.000 1.071 332 L CA 0.964 55.764 54.840 -0.067 0.000 0.745 332 L CB -0.696 41.323 42.059 -0.067 0.000 0.892 332 L HN 0.055 nan 8.230 nan 0.000 0.431 333 V N 0.385 120.239 119.914 -0.099 0.000 2.332 333 V HA -0.310 3.810 4.120 0.000 0.000 0.248 333 V C 2.224 178.273 176.094 -0.074 0.000 1.055 333 V CA 2.336 64.579 62.300 -0.096 0.000 1.038 333 V CB -0.884 30.861 31.823 -0.129 0.000 0.651 333 V HN 0.525 nan 8.190 nan 0.000 0.450 334 N N 0.344 118.999 118.700 -0.075 0.000 2.270 334 N HA -0.063 4.678 4.740 0.000 0.000 0.181 334 N C 1.673 177.160 175.510 -0.038 0.000 1.016 334 N CA 1.215 54.233 53.050 -0.053 0.000 0.870 334 N CB -0.243 38.212 38.487 -0.053 0.000 0.979 334 N HN 0.412 nan 8.380 nan 0.000 0.431 335 A N -0.090 122.708 122.820 -0.037 0.000 2.015 335 A HA -0.042 4.278 4.320 0.000 0.000 0.219 335 A C 2.111 179.690 177.584 -0.009 0.000 1.163 335 A CA 1.782 53.806 52.037 -0.022 0.000 0.646 335 A CB -0.565 18.422 19.000 -0.022 0.000 0.806 335 A HN 0.326 nan 8.150 nan 0.000 0.448 336 V N -4.674 115.233 119.914 -0.013 0.000 3.523 336 V HA 0.136 4.256 4.120 0.000 0.000 0.255 336 V C 1.195 177.297 176.094 0.012 0.000 1.226 336 V CA 0.523 62.833 62.300 0.016 0.000 1.092 336 V CB -0.146 31.673 31.823 -0.007 0.000 0.817 336 V HN 0.308 nan 8.190 nan 0.000 0.458 337 Q N 1.685 121.473 119.800 -0.020 0.000 2.253 337 Q HA 0.272 4.613 4.340 0.000 0.000 0.210 337 Q C 0.030 176.019 176.000 -0.020 0.000 0.907 337 Q CA 0.385 56.173 55.803 -0.026 0.000 0.948 337 Q CB 0.025 28.740 28.738 -0.039 0.000 1.033 337 Q HN 0.886 nan 8.270 nan 0.000 0.471 338 D N 0.000 120.392 120.400 -0.014 0.000 6.856 338 D HA 0.000 4.640 4.640 0.000 0.000 0.175 338 D CA 0.000 53.990 54.000 -0.016 0.000 0.868 338 D CB 0.000 40.791 40.800 -0.015 0.000 0.688 338 D HN 0.000 nan 8.370 nan 0.000 0.683